CONDENSED MATTER THEORY GROUP: PROFESSOR CATHERINE STAMPFL

CMT Publications

 

YEAR 2020

  1. Bafekry, A., Stampfl, C. and Ghergherehchi, M., 2020. Strain, electric-field and functionalization induced widely tunable electronic properties in MoS2/BC3,/C3N and/C3N4 van der Waals heterostructures. Nanotechnology.
  2. Fronzi, M., Bishop, J., Assadi, H.N., Regan, B., Stampfl, C., Aharonovich, I., Ford, M.J. and Toth, M., 2020. Role of knock-on in electron beam induced etching of diamond. Carbon.
  3. Bafekry, A., Stampfl, C., Ghergherehchi, M. and Shayesteh, S.F., 2020. A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet. Carbon, 157, pp.371-384.
  4. Bafekry, A., Stampfl, C. and Farjami Shayesteh, S., 2020. A first-principles study of C3N nanostructures: Control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons. ChemPhysChem, 21(2), pp.164-174.
  5. Bafekry, A., Stampfl, C. and Peeters, F.M., 2020. Dirac half-metallicity of Thin PdCl 3 Nanosheets: Investigation of the Effects of External Fields, Surface Adsorption and Defect Engineering on the Electronic and Magnetic Properties. Scientific Reports, 10(1), pp.1-15.
  6. Wang, Z., Jiang, Y., Stampfl, C., Baiker, A., Hunger, M. and Huang, J., 2020. NMR spectroscopic characterization of flame-made amorphous silica-alumina for cyclohexanol and glyceraldehyde conversion. ChemCatChem, 12(1), pp.287-293.
  7. Bafekry, A., Stampfl, C., Akgenc, B., Mortazavi, B., Ghergherehchi, M. and Nguyen, C.V., 2020. Embedding of atoms into the nanopore sites of the C 6 N 6 and C 6 N 8 porous carbon nitride monolayers with tunable electronic properties. Physical Chemistry Chemical Physics, 22(11), pp.6418-6433.
  8. Fang, R., Cui, X., Stampfl, C., Ringer, S. and Zheng, R., 2020. High Mobility in α-Phosphorene Isostructures with Low Deformation Potential. Physical Chemistry Chemical Physics.
  9. Bafekry, A., Stampfl, C., Akgenc, B. and Ghergherehchi, M., 2020. Control of C 3 N 4 and C 4 N 3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms. Physical Chemistry Chemical Physics.

 

YEAR 2019

  1. Bafekry, A., Stampfl, C., Ghergherehchi, M. and Shayesteh, S.F., 2020. A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet. Carbon, 157, pp.371-384.
  2. Bafekry, A., Stampfl, C. and Farjami Shayesteh, S., 2020. A first–principles study of C3N nanostructures: Control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons. ChemPhysChem, 21(2), pp.164-174.
  3. Bafekry, A., Stampfl, C. and Peeters, F.M., 2020. Dirac half-metallicity of Thin PdCl 3 Nanosheets: Investigation of the Effects of External Fields, Surface Adsorption and Defect Engineering on the Electronic and Magnetic Properties. Scientific Reports, 10(1), pp.1-15.
  4. Wang, Z., Jiang, Y., Stampfl, C., Baiker, A., Hunger, M. and Huang, J., 2020. NMR spectroscopic characterization of flame–made amorphous silica–alumina for cyclohexanol and glyceraldehyde conversion. ChemCatChem, 12(1), pp.287-293.
  5. Bafekry, A., Stampfl, C. and Peeters, F.M., 2020. Dirac half-metallicity of Thin PdCl 3 Nanosheets: Investigation of the Effects of External Fields, Surface Adsorption and Defect Engineering on the Electronic and Magnetic Properties. Scientific Reports, 10(1), pp.1-15.
  6. Fang, R., Cui, X., Stampfl, C., Ringer, S. and Zheng, R., 2020. High Mobility in α-Phosphorene Isostructures with Low Deformation Potential. Physical Chemistry Chemical Physics.
  7. Bafekry, A., Stampfl, C., Akgenc, B. and Ghergherehchi, M., 2020. Control of C 3 N 4 and C 4 N 3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms. Physical Chemistry Chemical Physics.
  8. Liu, H., Wu, P., Li, H., Chen, Z., Wang, L., Zeng, X., Zhu, Y., Jiang, Y., Liao, X., Haynes, B.S. and Ye, J., 2019. Unravelling the effects of layered supports on Ru nanoparticles for enhancing N2 reduction in photocatalytic ammonia synthesis. Applied Catalysis B: Environmental, 259, p.118026.
  9. Zeng, X., Wang, Z., Ding, J., Wang, L., Jiang, Y., Stampfl, C., Hunger, M. and Huang, J., 2019. Catalytic arene alkylation over H-Beta zeolite: Influence of zeolite shape selectivity and reactant nucleophilicity. Journal of Catalysis, 380, pp.9-20.
  10. Wu, P., Tao, Y., Ling, H., Chen, Z., Ding, J., Zeng, X., Liao, X., Stampfl, C. and Huang, J., 2019. Cooperation of Ni and CaO at Interface for CO2 Reforming of CH4: A Combined Theoretical and Experimental Study. ACS Catalysis.
  11. Bafekry, A., Stampfl, C., Shayesteh, S.F. and Peeters, F.M., 2019. Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation. Advanced Electronic Materials, p.1900459.
  12. Calderón, L.A., Montoya, A., Soon, A. and Stampfl, C., 2019. Non-dissociative adsorption of glycerol on the (111) surface of Ni and Pt‐based metallic systems: Hints on reforming activity from d-band center. Molecular Catalysis, 474, p. 110412
  13. Haque, E., Stampfl, C. and Hossain, M.A., 2019. Prediction of the fundamental properties of novel Be‐B‐Ta‐based ternary compounds from first-principles calculations. Physical Review Materials, 3(8), p.084804.
  14. Liu, H., Wu, P., Li, H., Chen, Z., Wang, L., Zeng, X., Zhu, Y., Jiang, Y., Liao, X., Haynes, B.S. and Ye, J., 2019. Unravelling the Effects of Layered Supports on Ru Nanoparticles for Enhancing N2 Reduction in Photocatalytic Ammonia Synthesis. Applied Catalysis B: Environmental, p.118026.
  15. Wang, J., Liu, J., Xue, M., Bai, D. and Stampfl, C., 2019. Structural stability and band alignment in the c‐plane ZnO/GaN heterostructure. Semiconductor Science and Technology, 34(9), p.095008.
  16. Wang, Z., Jiang, Y., Jin, F., Stampfl, C., Hunger, M., Baiker, A. and Huang, J., 2019. Strongly enhanced acidity and activity of amorphous silica‐alumina by formation of pentacoordinated AlV species. Journal of Catalysis, 372, pp.1-7.
  17. Haque, E., Hossain, M.A. and Stampfl, C., 2019. Prediction of fundamental properties of Be‐B‐Ta based novel ternary compounds from first‐principles calculations. arXiv preprint arXiv:1903.03271.
  18. Fang, R., Cui, X., Khan, M.A., Stampfl, C., Ringer, S.P. and Zheng, R., 2019. Strain‐Engineered Ultrahigh Mobility in Phosphorene for Terahertz Transistors. Advanced Electronic Materials, 5(3), p.1800797.
  19. Wang, J., Xue, M., Liu, H., Yuan, M., Bai, D., Tang, G., Zhang, J. and Stampfl, C., 2019. Stability and band offsets between GaAs semiconductor and CeO2 gate dielectric. AIP Advances, 9(2), p.025117.
  20. Ling, H., Wang, Z., Wang, L., Stampfl, C., Wang, D., Chen, J. and Huang, J., 2019. Composition-structure-function correlation of Ca/Zn/AlOx catalysts for the ketonization of acetic acid. Catalysis Today.
  21. Weston, L., Downes, J.E., Baldwin, C.G., Granados, E., Tawfik, S.A., Cui, X.Y., Stampfl, C. and Mildren, R.P., 2019. Photochemical etching of carbonyl groups from a carbon matrix: The (001) diamond surface. Physical review letter, 122(1), p.016802.
  22. Haidar, E.A., Tawfik, S.A., Stampfl, C., Yoshizawa, K., Hirao, K., Nakajima, T. and El-Nahas, A., 2019. Electron Transport Investigation of Redox-Switching Azulenequinones/Hydroquinones via First-Principles Studies. Physical Chemistry Chemical Physics.
  23. Haque, E., Hossain, M.A. and Stampfl, C., 2019. First-principles prediction of phonon-mediated superconductivity in XBC (X= Mg, Ca, Sr, Ba). Physical Chemistry Chemical Physics, 21(17), pp.8767-8773.
  24. Lee, T., Lee, Y.J., Palotás, K., Lee, G., Stampfl, C. and Soon, A., 2019. Polymorphic expressions of ultrathin oxidic layers of Mo on Au (111). Nanoscale, 11(13), pp.6023-6035.
  25. Fang, R., Cui, X., Stampfl, C., Ringer, S.P. and Zheng, R., 2019. Negative Poisson's ratio in 2D life-boat structured crystals. Nanoscale Advances, 1(3), pp.1117-1123.
  26. Wang, J., Chen, X., Zhang, A., Bai, D., Tang, G., Zhang, J. and Stampfl, C., 2019. Band alignment of nonpolar (101̄0) ZnO on (112) LaAlO3. Solid State Communications, 287, pp.23-26.

 

YEAR 2018

  1. S. A. Tawfik, J. R. Reimers, C. Stampfl and M. J. Ford, van der Waals Forces Control the Internal Chemical Structure of Monolayers within the Lamellar Materials CuInP2S6 and CuBiP2Se6, J. Phys. Chem. C 122, 22675-22687 (2018).
  2. H. L. Mai, X. Y. Cui, C. Stampfl and S. P. Ringer, The role of vacancies in electric field mediated graphene oxide reduction, Appl. Phys. Let. 113, 073103 (2018).
  3. D. Bai, H. Liu, A. Zhang, J. Wang, G. tang, J. Zhang and C. Stampfl, Effect of an Al-adlayer in the c-plane ZnO/AlN heterostructure, Europhysics Lett. 122, 26003 (2018).
  4. S. A. Tawfik, J. R. Reimers, C. Stampfl, and M. J. Ford, van der Waals forces control the internal chemical structure of monolayers within ABP2X6 lamellar materials, J. Phys. Chem. C 122, 22675–22687 (2018).
  5. Z. Wang, H. Ling, J. Shi, C. Stampfl, A. Yu, M. Hunger and J. Huang, Acidity enhanced [Al]MCM-41 via ultrasonic irradiation for the Beckmann rearrangement of cyclohexanone oxime to ɛ-caprolactam, J. Catal. 358, 71-79 (2018).
  6. S. A. Tawfik, C. Stampfl and M. J. Ford, Superconductivity in intercalated buckled two-dimensional materials: KGe, Phys. Chem. Chem. Phys. 20, 24027-24032 (2018).
  7. M. Fronzi, S. A. Tawfik, C. Stampfl and M. J. Ford, Magnetic properties of stoichiometric and defective Co9S8, Phys. Chem. Chem. Phys. 20, 2356-2362 (2018).
  8. M. R. Mananghaya, G. N. Santos, D. Yu and C. Stampfl, Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study, Scientific Reports, 7, 15727 (2018).
  9. P. Zhang, X. Yang, W. Gao, X. Hou, J. Mi, L. Liu, J. Huang, M. Dong and C. Stampfl, First-principles design of bifunctional oxygen reduction and evolution catalysts through bimetallic centers in metal–organic frameworks, Catal. Sci. Tech. 8, 3666-3674 (2018).
  10. S. A. Tawfik, O. Isayev, C. Stampfl, J. Shapter, D. Winkler and M. J. Ford, Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches, Advanced Theory and Simulation, 1800128 (2018).
  11. J. Bray, G. Collinge, C. Stampfl, Y. Wang and J. S. McEwen, Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles, Topics in Catalysis, 61, 763-775 (2018).
  12. J. Wang, X. Chen, S. Wu, D. Bai, G. Tang, J. Zhang, and C. Stampfl, Stability and band offsets of nonpolar (11-20) ZnO on (001) LaAlO3, Vacuum 150, 29-34 (2018).
  13. S. A. Tawfik, T. Gould, C. Stampfl and M. J. Ford, Evaluation of van der Waals density functionals for layered materials, Phys. Rev. Mater. 2, 034005 (2018).
  14. J. Wang, X. Chen, S. Wu, G. Tang, J. Zhang, and C. Stampfl, Stability and band offsets between c-plane ZnO semiconductor and LaAlO3 gate dielectric, J. Appl. Phys. 123, 115302 (2018).
  15. L. Weston and C. Stampfl, Machine learning the band gap properties of kesterite I 2- II- IV- V 4 quaternary compounds for photovoltaics applications, Phys. Rev. Mat. 2, 085407 (2018).
  16. Yijiao Jiang, Yunyao Zhang, Jeffrey Shi, Catherine Stampfl, Michael Hunger, Jun Huang, Identify vicinal silanols and promote their formation on MCM-41 via ultrasonic assisted one-step room-temperature synthesis for Beckmann rearrangement, Industrial and Engineering Chemistry Research, 57, 5550-5557 (2018).
  17. Huimin Liu, Hui Wang, Huajuan Ling, Sunny Zhou, Huawei Li, Catherine Stampfl, Xiaozhou Liao, Zongwen Liu, Xinghua Shi, Jun Huang, Confinement Impact for the Dynamics of Supported Metal Nanoparticles, Small 1801586 (2018).
  18. G. P. Cousland, X. Y. Cui, A. E. Smith, A. Stampfl, C. Stampfl, Mechanical properties of zirconia and doped and undoped yttria-stabilized cubic zirconia from first-principles J. Phys. Chem. Solids 122, 57-71 (2018).

 

YEAR 2017

  1. Sherif Abdulkader Tawfik, Xiangyuan Carl Cui, Simon Peter Ringer, and Catherine Stampfl, A TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes, J. Phys. Chem. A 121, 9058-9063 (2017).
  2. Jianli Wang, Long Pu, Yujia Han, Shuyin Wu, Gang Tang, Sandong Guo, C. Stampfl, Stability and band offsets between Si and LaAlO3, European Physical Journal B, 90, 178 (2017).
  3. Dongmei Bai, Jianli Wang, C. Stampfl, Shuyin Wu, Hao Liu, Gang Tang, Band offsets in La2O3/InN heterostructure, Solid State Commun. 265, 19-22 (2017).
  4. Sherif Abdulkader Tawfik, Sajid Ali, Marco Fronzi, Mehran Kianinia, Toan Trong Tran, Catherine Stampfl, Igor Aharonovich, Milos Toth, and Michael J. Ford, First principles investigation of quantum emission from hBN defects, Nanoscale, 9, 13575-13582 (2017).
  5. Sherif Abdulkader Tawfik, Leigh Weston, X. Y. Cui, S. P. Ringer, and C. Stampfl, Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex, J. Phys. Chem. Lett., 2017, 8, 2189.
  6. Leigh Weston A. Janotti, X. Y. Cui, C. Stampfl and C. G. Van de Walle, Acceptor doping in the proton conductor SrZrO3, Phys. Chem. Chem. Phys., 2017,19, 11485-11491.
  7. Wang, Zichun; Wang, Lei; Zhou, Zheng; Zhang, Yunyao; Li, Haitao; Stampfl, Cathy; Liang, Changhai; Huang, Jun, Benzylation of Arenes With Benzyl Chloride Over H-Beta Zeolite: Effects From Acidity and Shape-Selectivity, J. Phys. Chem. 121, 15248-15255 (2017).
  8. P. Kratzer, S. Abdulkader Tawfik, X. Y. Cui and C. Stampfl, Adsorption and element-specific detection of transition metal porphyrins by spin-dependent conductance of graphene nanoribbon, RSC Advances 7, 29112-29121 (2017).
  9. C.-E. Kim, S.-H. Yoo, D. F. Bahr, C. Stampfl and A. Soon, Uncovering the thermo-kinetic origins of phase ordering in mixed valence antimony tetroxide by first-principles modellilng, Inorgan. Chem. 56, 6545-6550 (2017).

 

YEAR 2016

  1. Z. Wang, Y. Jiang, Y. Zhang, J. Shi, C. Stampfl, M. Hunger, and J. Huang, Effect of the dehydration procedure of ultrasonic synthesized MCM-41 on their activity in the Beckmann rearrangement, submitted.
  2. Z. Wang, Y. Jiang, O. Lafon, J. Trebosc, K.- D. Kim, C. Stampfl, A. Baiker, J.-P. Amoureux and J. Huang, Bronsted acid sites based-on penta-coordinated aluminum species, Nature Communications 7, 13820 (2016).
  3. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics, Phys. Rev. B, 94, 184419 (2016).
  4. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon, Phys. Chem. Chem. Phys., 2016, 18, 16224-16228.
  5. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Endohedral metallofullerenes, M@C60 (M=Ca, Na, Sr): Selective adsorption and sensing of open-shell NOx gases, Phys. Chem. Chem. Phys., 2016,18, 21315-21321.
  6. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Enhanced Oscillatory Rectification and Negative Differential Resistance in Pentamantane Diamondoid-Cumulene Systems, Nanoscale, 8, 3461 (2016).
  7. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Multiferroic crossover in perovskite oxides, Phys. Rev. B, 93, 165210 (2016).
  8. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Communication: Electrical rectification of C59N: The role of anchoring and doping sites, J. Chem. Phys. 144, 021101 (2016).
  9. Chang-Eun Kim, Aloysius Soon and Catherine Stampfl, Unraveling the origins of conduction band valley degeneracies in Mg2Si1−xSnx thermoelectrics, Phys. Chem. Chem. Phys., 18, 939 (2016).

 

YEAR 2015

  1. Travis Jones, Tulio Rocha, Axel Knop-Gericke, Catherine Stampfl, Robert Schlogl, and Simone Piccinin, Insights into the Electronic Structure of the Oxygen Species Active in Alkene Epoxidation on Silver, ACS Catal., 5, 5846 (2015).
  2. M. Lyle, O. Warschkow, B. Delley and C. Stampfl, Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface, Surf. Sci. 641, 97 (2015).
  3. L. Weston, A. Janotti, X. Y. Cui, B. Himmetoglu, C. Stampfl and C. G. Van de Walle, Structural and electronic properties of SrZrO3 and Sr(Ti,Zr)O3 alloys, Phys. Rev. B 92, 085201 (2015).
  4. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Bi-stable magnetism and potential for voltage induced spin-crossover in dilute magnetic ferroelectrics, Phys. Rev. Lett. 114, 247601 (2015).
  5. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, High ON-OFF conductance switching ratio via H-tautomerization in Quinone, J. Chem. Theory Comput., 11, 4154 (2015).
  6. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study, RSC Advances 5 (63), 50975 (2015).
  7. Sherif Abdulkader Tawfik, X. Y. Cui, D. J. Carter, S. P. Ringer, and C. Stampfl, Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles, Phys. Chem. Chem. Phys. 17 (10), 6925 (2015).
  8. Travis E. Jones,Tulio C. R. Rocha, Axel Knop-Gericke, Catherine Stampfl, Robert Schlogl, and Simone Piccinin, Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere, Phys. Chem. Chem. Phys. 17, 9288 (2015).

 

YEAR 2014

  1. G.P. Cousland, R.A. Mole, M.M. Elcombe, X.Y. Cui, A.E. Smith, C.M. Stampfl, A.P.J. Stampfl, Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study, J. Phys. Chem. Solids 75, 351 (2014).
  2. J. Szlachetko, J. Sa, M. Nachtegaal, U. Hartfelder, J.-C. Dousse, D. Abreu Fernandes, J. Hoszowska, H.-Q. Shi and C. Stampfl, Real Time Determination of the Electronic Structure of Unstable Reaction Intermediate During Au2O3 Reduction, J. Phys. Chem. Lett. 5, 80 (2014).
  3. G. Cousland, X. Y. Cui, A. E. Smith, C. M. Stampfl, L. Wong, M. Tayebjee, D. Yu, G. Triani, H.-J. Ruppender, L.-Y. Jang and A. P. J. Stampfl, A medium energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia, J. Appl. Phys. 115, 143502 (2014).
  4. M. Fronzi, S. Piccinin, B. Delley, E. Traversa, and C. Stampfl, CHx adsorption (x=1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation, Royal Soc. Chem. Advances 4, 12245 (2014).
  5. T. Jones, T.C.R. Rocha, A. Knop-Gericke, C. Stampfl, R. Schlogl, and S. Piccinin, Adsorbate induced vacancy formation on silver surfaces, Phys. Chem. Chem. Phys. 16, 9002 (2014).
  6. L. Weston, X. Y. Cui, C. Stampfl, A. Janotti and C. G. Van de Walle, Hybrid density-functional calculations of point defects in SrZrO3, Phys. Rev. B 89, 184109 (2014).
  7. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Bi-stable magnetism and potential for voltage induced spin-crossover in dilute magnetic ferroelectrics, submitted
  8. L. Weston, X. Y. Cui, S. P. Ringer, and C. Stampfl, Density-Functional Prediction of a Surface Magnetic Phase in SrTiO3/LaAlO3 Heterostructures Induced by Al Vacancies, Phys. Rev. Lett. 113, 186401 (2014).
  9. Can Li, Torben Winzer, Aron Walsh, Binghai Yan, Catherine Stampfl, and Aloysius Soon, Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms, , Phys. Rev. B 90, 075438 (2014).
  10. G. Cousland, X. Y. Cui, S. Ringer, A. E. Smith, A. P. J. Stampfl and C. Stampfl, Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol % Y2O3, accepted in J. Phys. Chem. Solids. 75, 1252 (2014).
  11. Norina A. Richter, Chang-Eun Kim, Catherine Stampfl and Aloysius Soon, Re-visiting the O/Cu(111) system – when metastable surface oxides could become an issue, Phys. Chem. Chem. Phys., 16, 26735 (2014).

 

YEAR 2013

  1. K. M. Fair, X. Y. Cui, C. C. Shieh, R. K. Zheng, Z. W. Liu, B. Delley, M. J. Ford, S. P. Ringer, and C. Stampfl, Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles, Phys. Rev. B 87, 014102 (2013).
  2. X. Y. Cui, L. Li, R. K. Zheng, Z. W. Liu, C. Stampfl, and S. P. Ringer, Graphene based dots and antidots: a comprehensive study from first-principles, J. Nanoscience and Nanotechnology 13, 1251 (2013).
  3. T. Jones, S. Piccinin and C. Stampfl, Relativity and the nobility of gold, Mater. Chem. Phys. 141, 14 (2013).
  4. A. Soon, J. Wallman, B. Delley, and C. Stampfl, Early transition metal dopants in cuprous oxide: To spin or not to spin, Current Appl. Phys. 13, 1707 (2013).
  5. D. Fernandez Hevia, C. Stampfl, F. Vines and F. Illas, The microscopic origin of n-type conductivity in Si-doped AlN , Phys. Rev. B 88, 085202 (2013).
  6. R.Q. Zhang, C.E. Kim, B.-D. Yu, C. Stampfl, and A. Soon Mitigation of CO poisoning on functionalized Pt/TiN surfaces, Phys. Chem. Chem. Phys. 15, 19450 (2013).

 

YEAR 2012

  1. C. Stampfl and A. J. Freeman, Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN, Appl. Surf. Sci. 258, 5638 (2012).
  2. R. Q. Zhang, T. H. Lee, B.-D Yu, C. Stampfl, and A. Soon, The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology, Phys. Chem. Chem. Phys. 14, 16552 (2012)
  3. L. Li, Y. Guo, X. Y. Cui, R. Zheng, K. Ohtani, C. Kong, A. V. Ceguerra, M. P. Moody, J. D. Ye, H. H. Tan, C. Jagadish, H. Liu, C. Stampfl, H. Ohno, S. P. Ringer, and F. Matsukura, Magnetism of Co-doped ZnO epitaxially grown on ZnO substrate, Phys. Rev. B 85, 174430 (2012)
  4. B. D. Fulcher, X. Y. Cui, B. Delley, and C. Stampfl, Hardness analysis of cubic metal mononitrides from first principles, Phys. Rev. B, 85, 184106 (2012).
  5. D. J. Carter, M. Fuchs, and C. Stampfl, Vacancies in GaN bulk and nanowires: Effect of self-interaction corrections, J. Phys. Condens. Matt. 24, 255801 (2012)
  6. X. Y. Cui, A. Soon, A. E. Phillips, R. K. Zheng, Z. W. Liu, B. Delley, S. P. Ringer, and C. Stampfl, First principles study of 3d transition metal doped Cu3N, J. Magnet. Magn. Mater. 324, 3138 (2012)
  7. R.-Q. Zhang, C.-E. Kim, B. Delley, C. Stampfl, and A. Soon, A first-principles study of ultrathin nanofilms of MgO-supported TiN, Phys.Chem.Chem.Phys. 14, 2462 (2012)
  8. T. I. Lee, Y.-D. Kim, C. Stampfl, A. Soon, and J. M. Myoung, Playing with Dimensions; Rational Design for Hetero-epitaxial p-n Junction, Nano Letters 12, 68 (2012)
  9. T. Lee, B. Delley, C. Stampfl, and A. Soon, Environment-dependent nanomorphology of TiN: Influence of surface vacancies, Nanoscale, 4 5183 (2012)
  10. L. Weston, X. Y. Cui, B. Delley, and C. Stampfl, Band offsets and polarization effects in wurtzite ZnO/Mg_0.25Zn_0.75O superlattices from first-principles, Phys. Rev. B 86, 205322 (2012).
  11. X. Y. Cui, L. Li, H. W. Liu, A. V. Ceguerra, W. K. Yeoh, P. Bao, S. C. Du, H. Liu, C. Stampfl, S. P. Ringer, and R. Zheng, Defect-induced ferromagnetism in n-type Co doped ZnO epitaxial films grown on Al2O3 substrate: Interplay of dopants, vacancies, and dislocations, Submitted.

 

YEAR 2011

  1. X.M. Duan, C. Stampfl, M. M. M. Bilek, D. R. McKenzie and Su-Huai Wei, Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors, Phys. Rev. B 83, 085202 (2011)
  2. O. Warschkow, K. Chuasiripattana, M.J. Lyle, B. Delley, and C. Stampfl, The Cu/ZnO(0001) surface under oxidating and reducing conditions : A first principles survey of structures, Phys. Rev. B 84, 125311 (2011).
  3. C.C. Shieh, X.Y. Cui, B. Delley and C. Stampfl, Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations, J. Appl. Phys. 109, 083721 (2011)
  4. X. Y. Cui, R. K. Zheng, Z. W. Liu, L. Li, B. Delley, C. Stampfl, and S. P. Ringer, Magic magnetic nanoholes for tunable semiconducting graphene, Phys. Rev. B 84, 125410 (2011)
  5. X. Y. Cui, L. Li, R. K. Zheng, Z. W. Liu, C. Stampfl, and S. P. Ringer, Quantification of Graphene based core/shell quantum dots from first principles, Appl. Phys. Lett. 99, 183102 (2011)

 

YEAR 2010

  1. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, Tunnel magnetoresistance in trilayer junctions from first-principles: Cr -layer doped GaN/AlN/GaN (0001). Journal of Magnetism and Magnetic Materials, 322, 395 (2010)
  2. C. Stampfl and D. Carter, Book Chapter, Gallium Nitride Nanowires, In the Handbook of Nanophysics. Volume 4, Nanotubes and Nanowires. Editor K. D. Sattler, Taylor & Francis, Published 16th September 2010 by CRC Press.
  3. X. M. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl, A Density Functional Study of Oxygen on Cu(100) and Cu(110) Surfaces, Phys. Rev. B 81, 075430 (2010)
  4. C. Stampfl and S. Piccinin, Book Chapter, Surface Chemistry and Catalysis from Ab initio-based Multiscale Approaches, John Wiley & Sons.
  5. S. Piccinin, S. Zafeiratos, C. Stampfl, T. W. Hansen, M. Havecker, D. Teschner, V. I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schlogl, and M. Scheffler, An alloy catalyst in a reactive environment: the example of Ag-Cu particles for ethylene epoxidation, Phys. Rev. Lett. 104, 035503 (2010)
  6. M. J. Gladys, I. Kambali, M. A. Karolewski, A. Soon, C. Stampfl, and D. J. O'Connor, Comparison of Hydrogen and Deuterium Adsorption on Pd(100), J. Chem. Phys. 132 024714 (2010)
  7. X. Y. Cui, B. Delley and C. Stampfl, Bandgap engineering of polar and non-polar GaN/AlN superlattices from first principles, J. Appl. Phys. 108, 103701 (2010)
  8. S. Piccinin and C. Stampfl, Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang Landau Monte Carlo calculations, Phys. Rev. B 81, 155427 (2010)
  9. X. Y. Cui, D. J. Carter, B. Delley, S. H. Wei, A. J. Freeman, M. Fuchs, and C. Stampfl, Continuously tunable bandgap in GaN/AlN (0001) superlattices via built-in electric field, Phys. Rev. B 81, 155301 (2010)
  10. K. Chuasiripattana, O. Warschkow, B. Delley, and C. Stampfl, Reaction Intermediates of Methanol Synthesis and the Water-Gas-Shift Reaction on the ZnO(0001) Surface, Surf. Sci. 604, 1742 (2010).
  11. T.E. Derry, N.W. Makau, and C. Stampfl, Oxygen adsorption on the (1x1) and the (2x1) reconstructed C(111) surfaces: A density functional theory study, J. Phys. Conden. Matt. 22, 265007 (2010).
  12. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon and C. Stampfl, Adsorption of 2-chlorophenol on Cu2O(111)-CuCUS: A first-principles density functional study, Appl. Surf. Sci. 256, 4764 (2010)
  13. C. Stampfl, T.E. Derry, and N.W. Makau, Interaction of diamond (111)-(1x1) and (2x1) surfaces with an OH environment: A First-principles study, J. Phys. Conden. Matt. 22, 475005 (2010)
  14. M. J. Lyle, O. Warschkow, B. Delley, and C. Stampfl, Coverage and Charge-State Dependent Adsorption of Carbon Monoxide on the Zinc Oxide (0001) Surface, Phys. Rev. B 82, 165401 (2010)
  15. S. Piccinin, N. L. Nguyen, C. Stampfl, S. de Gironcoli, and M. Scheffler, First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles, Invited, J. Mater. Chem. 20, 10521 (2010)

 

YEAR 2009

  1. A. Soon, X.-Y. Cui, Bernard Delley, Su-Huai Wei, and Catherine Stampfl, Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO, Phys. Rev. B 79 035205 (2009)
  2. X. M. Duan and C. Stampfl, Defect complexes and cluster doping of InN: First-principles investigations Phys. Rev. B 79, 035207 (2009)
  3. D. J. Carter and C. Stampfl , Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles, Phys. Rev. B 79, 195302 (2009)
  4. X. M. Duan, C. Stampfl, M. M. M. Bilek, and D. R. McKenzie, Co-doping of aluminium and gallium with nitrogen in ZnO: A comparative first-principles investigation, Phys. Rev. B 79, 235208 (2009)
  5. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling, J. Appl. Phys. 106, 043711 (2009)
  6. M. Fronzi, A. Soon, B. Delley, E. Traversa, and C. Stampfl, Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation, J. Chem. Phys. 131 104701 (2009)
  7. M. Fronzi, S. Piccinin, B. Delley, E. Traversa, and C. Stampfl, Water adsorption on the stoichiometric and reduced CeO2(111) surface: A first-principles investigation, J. Phys. Chem. Chem. Phys. 11 9188 (2009)
  8. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon, and C. Stampfl , 2-Chlorophenol Adsorption on Cu2O(110)CuO: A First-Principles Density-Functional Study, J. Chem. Phys. 130, 184505 (2009)
  9. X. M. Duan and C. Stampfl, Vacancies and interstitials in Indium Nitride: Vacancy clustering and molecular bond-like formation from first-principles, Phys. Rev. B 79, 174202 (2009)
  10. S. Piccinin, C. Stampfl, and M. Scheffler, Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study, Surf. Sci.603, 1467 (2009)
  11. K. P. Bohnen, R. Heid, L. Pintschovius, A. Soon and C. Stampfl, Ab initio lattice dynamics and thermal expansion of Cu2O, Phys. Rev. B 80, 134304 (2009)
  12. D. Carter, M. Puckeridge, B. Delley, and C. Stampfl, Quantum confinement effects in gallium nitride nanostructures: ab initio investigations, Nanotechnology 20, 425401 (2009).
  13. G.P. Cousland, A.E. Smith, J.D. Riley, A.P.J. Stampfl, Low energy photoelectron diffraction analysis at high angular resolution of Cu and Mn/Cu surfaces, J. Appl. Phys. 106, 093510 (2009)

 

YEAR 2008

  1. J. L. F. Da Silva and C. Stampfl, Trends in rare-gas atom (He, Ne, Ar, Kr, Xe) adsorption on the Pd(111)-(√3 x √3)R30o: An all-electron density-functional theory study, Phys. Rev. B 77, 045401 (2008)
  2. S. Piccinin, C. Stampfl, and M. Scheffler, First-principles investigation of Ag-Cu alloy surfaces in and oxidizing environment, Phys. Rev. B 77 , 075426 (2008).
  3. A. Das Arulsamy, A. Soon and C. Stampfl, Transport properties of YBa2Cu3O7-δ superconductors and electronic structure of Cu2O surfaces, to appear in YBCO Superconductors Research Advances, NOVA Science Publishers, New York (2008), accepted.
  4. D. J. Carter, J. D. Gale, B. Delley, and C. Stampfl, Geometry and diameter dependence of the electronic and physical properties of Gallium Nitride nanowires from first principles, Phys. Rev. B 77, 115349 (2008).
  5. A. Soon, L. Wong, B. Delley, and C. Stampfl, Morphology of copper particles in a nitrogen atmosphere: A first-principles investigation, Phys. Rev. B 77, 125423 (2008).
  6. H. Q. Shi and C. Stampfl, Shape and surface structure of gold nanoparticles under oxidizing conditions, Phys. Rev. B, 77, 094127 (2008).
  7. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Aluminum adsorption on Ir(111) at a quarter monolayer coverage: A first-principles study, Appl. Surf. Sci., 254, 7655 (2008).
  8. X. M. Duan and C. Stampfl, Nitrogen vacancies in InN: Vacancy clustering and metallic bond-like formation from first-principles, Phys. Rev. B, 77, 115207 (2008). 
  9. C. Stampfl, A. Soon, S. Piccinin, H. Q. Shi and H. Zhang, Bridging the temperature and pressure gaps: Close-packed transition metal surfaces in an oxygen environment, J. Phys.: Conden. Matter, 20, 184021 (2008). 
  10. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Stability, structure and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111), Phys. Rev. B 78, 045436 (2008).
  11. X.-Y.Cui, J. E. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl, Built-in electric field assisted spin injection in Cr and Mn δ-layer doped AlN/GaN(0001) heterostructures from first-principles, Phys. Rev. B, 78, 245317 (2008).

 

YEAR 2007

  1. A. Soon, M. Todorova, B. Delley and C. Stampfl, Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation, Phys. Rev. B 75 , 125420 (2007); selected for the April 2, 2007 issue of Virtual Journal of Nanoscale Science & Technology
  2. H. Q. Shi, R. Asahi and C. Stampfl, Properties of gold oxides, Au2O3 and Au2O: First-principles Investigations, Phys. Rev. B, 75, 205125 (2007)
  3. X.Y. Cui, J. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl, Spatial Distribution and Magnetism in Poly-Cr doped GaN: First-principles Investigations, Phys. Rev. B, 75 , 155205 (2007).
  4. C. Stampfl, Predicting Surface Phase Transitions from Ab initio based Statistical Mechanics and Thermodynamics, Phase Transitions, 80, 311 (2007)
  5. X.Y. Cui, D. Fernandez-Hevia, B. Delley, A. J. Freeman, and C. Stampfl,  Embedded clustering in Cr doped AlN: General Behavior for Dilute Magnetic III-Nitride Semiconductors? J. Appl. Phys. 101, 103917 (2007)
  6. X. Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl, Neutral and charged embedded clusters of Mn in doped GaN from first principles, Phys. Rev. B 76, 045201 (2007)
  7. H. Q. Shi and C. Stampfl, First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111), Phys. Rev. B, 76, 075327 (2007)
  8. J. L. F. Da Silva and C. Stampfl, Nature of Xenon adsorption on graphite: on-top versus hollow site preference, Phys. Rev. B, 76, 085301 (2007)
  9. A. Soon, L. Wong, M. Lee, M. Todorova, B. Delley and C. Stampfl, Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles, Surf. Sci., 601, 4775 (2007).
  10. A. Soon, M. Todorova, B. Delley and C. Stampfl, Surface oxides of the oxygen-copper system: Precursors to the bulk oxide phase?, Surf. Sci., 601, 5809 (2007).

 

YEAR 2006

  1. J. L.F. Da Silva, C. Stampfl, and M. Scheffler, Converged properties of clean metal surfaces by all-electron first-principles calculations, Surf. Sci. 600, 703 (2006)
  2. A. Soon, M. Todorova, B. Delley, and C. Stampfl , Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation, Phys. Rev. B 73, 165424 (2006); selected for the May 15, 2006 issue of Virtual Journal of Nanoscale Science & Technology
  3. S. Hao, B. Delley, and C. Stampfl, Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations, Phys. Rev. B. 74, 035402 (2006).
  4. S. Hao, B. Delley, and C. Stampfl, Role of oxygen in TiN(111)/SixNy/TiN(111) interfaces: Implications for superhard "nc-TiN/a-Si3N4" nanocomposites, Phys. Rev. B 74 , 035424 (2006).
  5. X.Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl, Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors, Phys. Rev. Lett. 97, 016402 (2006).
  6. S.Hao, B. Delley, S. Veprek, and C. Stampfl, Superhard nitride-based nanocomposites: Role of interfaces and effect of impurities, Phys. Rev. Lett. 97 , 086102 (2006).
YEAR 2005

  1. K. Reuter, C. Stampfl and M. Scheffler, Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions, to appear in Handbook of Materials Modeling, Volume 1, Fundamental Models and Methods, Vol. 1. (Ed.) Sidney Yip. Springer Berlin Heidelberg 2005, 149-194. ISBN 1-4020-3287-0.
  2. M. Borg, C. Stampfl , A. Mikkelsen, J. Gustafson, E. Lundgren, M. Scheffler, and J. N. Andersen, Phase diagram of Al-Na surface alloys from first principles, ChemPhysChem 6, 1923-1928 (2005) .
  3. C. Stampfl and A. J. Freeman, Stable and metastable structures of the multi-phase tantalum-nitride system, Phys. Rev. B. 71, 024111 (2005).
  4. J. Medvedeva, A. J. Freeman, X.Y Cui, C. Stampfl , and N. Newman, Half-metallicity and Efficient Spin-injection in AlN/GaN:Cr(0001) Heterostructur es, Phys. Rev. Lett. 94, 146602, 2005.
  5. C. Stampfl , Invited: Surface Processes and Phase Transitions from ab initio Atomistic Thermodynamics and Statistical Mechanics, Catalysis Today 105, 17-35 (2005).
  6. J. L.F. Da Silva, C. Stampfl , and M. Scheffler, Xe adsorption on metal surfaces: First-principles investigations, Phys. Rev. B 72, 075424 (2005).
  7. X.Y. Cui, J. Medvedeva, A. J. Freeman, B. Delley, N. Newman, and C. Stampfl, Role of embedded clustering in dilute magnetic nitrides: Cr doped GaN, Phys. Rev. Lett. 95, 256404 (2005).

 

 

 

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