CONDENSED MATTER THEORY GROUP: PROFESSOR CATHERINE STAMPFL FAA FRSN

PROF. DR. HABIL. CATHY STAMPFL FAA FRSN

ARC LAUREATE FELLOW

CONTACT DETAILS

School of Physics A28, Room 439
The University of Sydney, Australia
Phone: +61 2 935 15901
Fax: +61 2 935 17726
Email: catherine.stampfl@sydney.edu.au

 

RESEARCH INTERESTS

Adsorption on metal surfaces, chemical reactions at surfaces, oxidation/corrosion of metal surfaces, surface phase transitions, superhard nitride-based materials for hard coatings, dilute magnetic III-Nitrides, doping and defects in III-Nitrides.

  • Video: Election to the Australian Academy of Science

  • Elected to the Royal Society of NSW, March 2021

    • CODES

    For most recent publications click here for Google Scholar

    SOME EARLIER PUBLICATIONS LISTED BELOW

    1. C. Stampfl, M.V. Ganduglia-Pirovano, K. Reuter, M. Scheffler, Catalysis and corrosion: the theoretical surface-science context . Surf. Sci. 500 , 368-394 (2002). [ Reprint download: pdf ]
    2. K. Reuter, C. Stampfl , M.V. Ganduglia-Pirovano, and M. Scheffler, Chem. Phys. Lett. 352, 311 (2002). Atomistic description of oxide formation on metal surfaces: the example of ruthenium. [ Reprint download: pdf ]
    3. W. Li, C. Stampfl and M. Scheffler, Oxygen adsorption on Ag(111): A density-functional theory investigation, Phys. Rev. B 65, 075407 (2002). [ Reprint download: pdf ]
    4. K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl , and M. Scheffler, Metastable precursors during the oxidation of the Ru(0001) Phys. Rev. B 65, 165403 (2002). [ Reprint download: pdf ]
    5. C. Stampfl and M. Scheffler, Energy Barriers and Chemical Properties in the Coadsorption of Carbon monoxide and Oxygen, Phys. Rev. B 65, 155417 (2002). [ Reprint download: pdf ]
    6. C. Stampfl , R. Asahi, and A. J. Freeman, Surface properties of the refractory-metal-nitride semiconductor, ScN: Screened-exchange LDA-FLAPW investigations, Phys. Rev. B 65, 161204(R) (2002). [ Reprint download: pdf ]
    7. C. Stampfl and C. G. Van de Walle, Theoretical Investigation of Native Defects, Impurities, and Complexes in Aluminum Nitride, Phys. Rev. B 65, 155212 (2002). [ Reprint download: pdf ]
    8. M. Todorova, W.X. Li, M.V. Ganduglia-Pirovano, C. Stampfl , K. Reuter, and M. Scheffler, The role of sub-surface oxygen in oxide formation at transition metal surfaces, Phys. Rev. Lett., 89, 096103 (2002). [ Reprint download: pdf ]
    9. L. Yu, C. Stampfl , D. Marshall, T. Eshrich, V. Narayanan, J. M. Rowell, N. Newman, and A. J. Freeman, Mechanism and control of the metal to insulator transition in rocksalt tantalum nitride, Phys. Rev. B 65, 245110 (2002). [ Reprint download: pdf ]
    10. J. L.F. Da Silva, C. Stampfl , and M. Scheffler, Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations, Phys. Rev. Lett. 90, 066104 (2003). [ Reprint download: pdf ]
    11. M. Fuchs, J.L.F. Da Silva, C. Stampfl , J. Neugebauer, and M. Scheffler, Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation, Phys. Rev. B 65, 245212 (2002). [ Reprint download: pdf ]
    12. J.-S. McEwen, S. H. Payne, and C. Stampfl , Phase diagram of O/Ru(0001) from first-principles Chem. Phys. Lett., 361 (2002) 317. [ Reprint download: pdf ]
    13. C. Stampfl and A. J. Freeman, Metallic to Insulating Nature of TaNX : Role of Ta- and N-vacancies, Phys. Rev. B 67, 064108 (2003). [ Reprint download: pdf ]
    14. W. Li, C. Stampfl and M. Scheffler, Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation, Phys. Rev. B 67, 045408 (2003). [ Reprint download: pdf ]
    15. W. Li, C. Stampfl and M. Scheffler, Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst, Phys. Rev. Lett. 90, 256102 (2003). [ Reprint download: pdf ]
    16. W. Li, C. Stampfl and M. Scheffler, Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics, Phys. Rev. B. 68, 165412 (2003). [ Reprint download: pdf ]
    17. C. Stampfl and A. J. Freeman, Formation and stability of enhanced superhard nanostructured AlN/VN and AlN/TiN superlattice materials, Mater. Res. Soc. Symp. Proc. Vol.750, in press.
    18. 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. [ Reprint download: pdf ]
    19. 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). [ Reprint download: pdf ]
    20. C. Stampfl and A. J. Freeman, Stable and metastable structures of the multi-phase tantalum-nitride system, Phys. Rev. B. 71, 024111 (2005). [ Reprint download: pdf ]
    21. 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. [ Reprint download: pdf ]
    22. C. Stampfl , Invited: Surface Processes and Phase Transitions from ab initio Atomistic Thermodynamics and Statistical Mechanics, Catalysis Today 105, 17-35 (2005). [ Reprint download: pdf ]
    23. J. L.F. Da Silva, C. Stampfl , and M. Scheffler, Xe adsorption on metal surfaces: First-principles investigations, Phys. Rev. B 72, 075424 (2005). [ Reprint download: pdf ]
    24. 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). [ Reprint download: pdf ]
    25. 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. [ Reprint download: pdf ]
    26. 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). [ Reprint download: pdf ]
    27. 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 [ Reprint download: pdf ]
    28. 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) [ Reprint download: pdf ]
    29. 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). [ Reprint download: pdf ]
    30. 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). [ Reprint download: pdf ]
    31. 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 [ Reprint download: pdf ]
    32. H. Q. Shi, R. Asahi and C. Stampfl, Properties of gold oxides, Au2O3 and Au2O: First-principles Investigations, Phys. Rev. B, 75, 205125 (2007) [ Reprint download: pdf ]
    33. 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). [ Reprint download: pdf ]
    34. C. Stampfl, Predicting Surface Phase Transitions from Ab initio based Statistical Mechanics and Thermodynamics, Phase Transitions, 80, 311 (2007) [ Reprint download: pdf ]
    35. 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) [ Reprint download: pdf ]
    36. 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) [ Reprint download: pdf ]
    37. 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) [ Reprint download: pdf ]
    38. 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) [ Reprint download: pdf ]
    39. 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) [ Reprint download: pdf ]
    40. 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). [ Reprint download: pdf ]
    41. 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). [ Reprint download: pdf ]
    42. 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). [ Reprint download: pdf ]
    43. 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.
    44. 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) [ Reprint download: pdf ]
    45. 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). [ Reprint download: pdf ]
    46. H. Q. Shi and C. Stampfl, Shape and surface structure of gold nanoparticles under oxidizing conditions, Phys. Rev. B, 77, 094127 (2008) [ Reprint download: pdf ]
    47. 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)
    48. 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). [ Reprint download: pdf ]
    49. 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). [ Reprint download: pdf ]
    50. 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) [ Reprint download: pdf ]
    51. 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) [ Reprint download: pdf ]
    52. S. Piccinin, C. Stampfl, and M. Scheffler, Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study, Surf. Sci. 603, 1467 (2009)
    53. 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)
    54. 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).
    55. Aloysius Soon, X.-Y. Cui, Bernard Delley, Su-Huai Wei, and C. 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)
    56. X. M. Duan and C. Stampfl, Defect complexes and cluster doping of InN: First-principles investigations Phys. Rev. B 79, 035207 (2009)
    57. 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)
    58. X. M. Duan and 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)
    59. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions, J. Appl. Phys. 106, 043711 (2009)
    60. 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.
    61. 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)
    62. 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)
    63. K. P. Bohnen, R. Heid, L. Pintschovius, A. Soon and C. Stampfl, Ab initio lattice dynamics and thermal expansion of cuprous oxide, Cu2O, submitted to Phys. Rev. B.
    64. D. Carter, M. Puckeridge, B. Delley, and C. Stampfl, Quantum confinement effects in gallium nitride nanostructures: ab initio investigations, Nanotechnology 20, 425401 (2009).
    65. 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)
    66. 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)
    67. C. Stampfl and S. Piccinin, Book Chapter, Surface Chemistry and Catalysis from Ab initio-based Multiscale Approaches, i John Wiley & Sons.
    68. 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)
    69. 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)
    70. 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)
    71. 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)
    72. 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)
    73. 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).
    74. 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).
    75. 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)
    76. 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)
    77. 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)
    78. 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)
    79. 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)
    80. 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).
    81. 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)
    82. 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)
    83. 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)
    84. 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)
    85. 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)
    86. 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).
    87. 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)
    88. 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)
    89. 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).
    90. D. Fernandez Hevia, C. Stampfl, F. Vines and F. Illas, The microscopic origin of n-type conductivity in Si-doped AlN , submitted.
    91. 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)
    92. 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)
    93. T. Lee, B. Delley, C. Stampfl, and A. Soon, Environment-dependent nanomorphology of TiN: Influence of surface vacancies, Nanoscale, 4 5183 (2012)
    94. 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).
    95. 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.
    96. 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).
    97. 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)
    98. 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).
    99. T. Jones, S. Piccinin and C. Stampfl, Relativity and the nobility of gold, Mater. Chem. Phys. 141, 14 (2013).
    100. 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).
    101. 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).
    102. 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).
    103. 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).
    104. 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).
    105. 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).
    106. 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).
    107. 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).
    108. Sherif A. 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, accepted for publication in PCCP.
    109. 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.
    110. 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).
    111. 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).
    112. 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).
    113. 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).
    114. 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, Physical Chemistry Chemical Physics 17 (10), 6925 (2015).
      115. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Enhanced Oscillatory Rectification and Negative Differential Resistance in Pentamantane Diamondoid-Cumulene Systems, submitted.
    115. 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).
    116. 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).
    117. 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).
    118. 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).
    119. 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).
    120. 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).
    121. 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).
    122. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Multiferroic crossover in perovskite oxides, Phys. Rev. B, 93, 165210 (2016).
    123. G. Sha, X. Y. Cui, X. Liao, M. Song, R. Zheng, C. Stampfl, and S. P. Ringer, Formation of Stable Surface Cu Monolayer on NiCu Bimetals, submitted.
    124. 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).
    125. 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).
    126. 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).
    127. P. Kratzer, S. Abdulkader Tawfik, X. Y. Cui and C. Stampflstrong>, Adsorption and element-specific detection of transition metal porphyrins by spin-dependent conductance of graphene nanoribbon, submitted.
    128. C.-E. Kim, S.-H. Yoo, D. F. Bahr, C. Stampflstrong> and A. Soon, Understanding the alpha-beta phase ordering in antimony tetroxide, submitted.
    129. Z. Wang, Y. Jiang, Y. Zhang, J. Shi, C. Stampflstrong>, M. Hunger, and J. Huang, Effect of the dehydration procedure of ultrasonic synthesized MCM-41 on their activity in the Beckmann rearrangement, submitted.
    130. Z. Wang, Y. Jiang, O. Lafon, J. Trebosc, K.- D. Kim, C. Stampflstrong>, A. Baiker, J.-P. Amoureux and J. Huang, Bronsted acid sites based-on penta-coordinated aluminum species, accepted Nature Communications
    131. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampflstrong>, Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics, Phys. Rev. B, accepted.
    132. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampflstrong>, Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon, Phys. Chem. Chem. Phys., 2016, 18, 16224-16228.
    133. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampflstrong>, 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.
    134. Sherif Abdulkader Tawfik, Leigh Weston, X. Y. Cui, S. P. Ringer, and C. Stampflstrong>, Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex, J. Phys. Chem. Lett., 2017, 8, pp 2189–2194.
    135. 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.
    136. 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, submitted The Journal of Physical Chemistry.
    137. L. Pu, J. Wang, Y. Han, S. Wu, G. Tang, S. Guo and C. Stampfl, Stability and band offsets between Si and LaAlO_3, submitted to Euro. J. Phys.
    138. D. Bai, J. Wang, C. Stampfl, S. Wu, H. Liu, G. Tang, Band offsets in La2O3/InN heterostructure, submitted to Solid State Commun.
    139. Sherif Abdulkader Tawfik, Xiangyuan Carl Cui, Simon Peter Ringer, and Catherine Stampfl, A TDDFT Study of the Dynamics of Radiation Protection in Nucleic Acid Bases-C60 Complexes.
    140. 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, submitted to J. Phys. Chem. A.
    141. 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, submitted to Chemical Engineering Journal.
    142. Jianli Wang, Long Pu, Yujia Han, Shuyin Wu, Gang Tang, Sandong Guo, C. Stampfl, Stability and band offsets between Si and LaAlO3, accepted in European Physical Journal B.
    143. Dongmei Bai, Jianli Wang, C. Stampfl, Shuyin Wu, Hao Liu, Gang Tang, Band offsets in La2O3/InN heterostructure, accepted in Solid State Communications.
    144. 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, Submitted.
    145. 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 submitted to Phys. Rev. B.
    146. 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, 2017, Advance Article.
    147. Jianli Wang, Xinfeng Chen, Shuyin Wu, Junting Zhang, Gang Tang and Catherine Stampfl, Stability and band offsets between ZnO semiconductor and LaAlO3 gate dielectric, submitted to ACS Applied Materials & Interfaces.

     

     

     

     

     

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