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Volumn 4, Issue 7, 2008, Pages 1057-1064

Electronic structure calculation of MgO (001) surface with aggregated oxygen vacancies

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EID: 58149240825     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct700303v     Document Type: Article
Times cited : (6)

References (40)
  • 1
    • 0017551645 scopus 로고
    • Influence of Secondary-electron Emission from MgO Surfaces on Coltage-breakdown Curves in Penning Mixutures for Insulated-electrode Discharges
    • Aboelfotoh, M. O.; Lorenzen, J. A. Influence of Secondary-electron Emission from MgO Surfaces on Coltage-breakdown Curves in Penning Mixutures for Insulated-electrode Discharges. J. Appl. Phys. 1977, 48, 4754-4759.
    • (1977) J. Appl. Phys , vol.48 , pp. 4754-4759
    • Aboelfotoh, M.O.1    Lorenzen, J.A.2
  • 2
    • 33646164187 scopus 로고    scopus 로고
    • Calculation of Secondary Electron Emission Yield γ from MgO Surface
    • Motoyama, Y.; Sato, F. Calculation of Secondary Electron Emission Yield γ from MgO Surface. IEEE Trans. Plasma Sci. 2006, 34, 336-342.
    • (2006) IEEE Trans. Plasma Sci , vol.34 , pp. 336-342
    • Motoyama, Y.1    Sato, F.2
  • 3
    • 0346570554 scopus 로고
    • Some Optical Properties of MgO in the Vacuum Ultraviolet
    • Johnson, P. D. Some Optical Properties of MgO in the Vacuum Ultraviolet. Phys. Rev. 1954, 94, 845-846.
    • (1954) Phys. Rev , vol.94 , pp. 845-846
    • Johnson, P.D.1
  • 4
    • 36049060214 scopus 로고
    • Electronic Spectrum and Ultraviolet Optical Properties of Crystalline MgO
    • Roessler, D. M.; Walker, W. C. Electronic Spectrum and Ultraviolet Optical Properties of Crystalline MgO. Phys. Rev. 1967, 159, 733-738.
    • (1967) Phys. Rev , vol.159 , pp. 733-738
    • Roessler, D.M.1    Walker, W.C.2
  • 9
    • 0000068038 scopus 로고    scopus 로고
    • Photoluminescence from Indented MgO Crystals Using a Near Ultraviolet/Visible Raman Microscope
    • Chaudhri, M. M.; Sands, H. S. Photoluminescence from Indented MgO Crystals Using a Near Ultraviolet/Visible Raman Microscope. J. Appl. Phys. 1997, 82, 785-791.
    • (1997) J. Appl. Phys , vol.82 , pp. 785-791
    • Chaudhri, M.M.1    Sands, H.S.2
  • 11
    • 2742526561 scopus 로고    scopus 로고
    • Kantorovich, L. N.; Shluger, A. L.; Sushko, P. V.; Günster, J.; Stracke, P.; Goodman, D. W.; Kempter, V. Mg Clusters on MgO surfaces: Study of the Nucleation Mechanism with MIES and Ab Initio Calculations. Faraday Discuss. 1999, 114, 173-194.
    • Kantorovich, L. N.; Shluger, A. L.; Sushko, P. V.; Günster, J.; Stracke, P.; Goodman, D. W.; Kempter, V. Mg Clusters on MgO surfaces: Study of the Nucleation Mechanism with MIES and Ab Initio Calculations. Faraday Discuss. 1999, 114, 173-194.
  • 13
    • 0027805173 scopus 로고
    • The Electronic Structure of Neutral and Charged Surface Vacancy Defects in Periclase
    • Gibson, A.; Haydock, R.; LaFemina, J. P. The Electronic Structure of Neutral and Charged Surface Vacancy Defects in Periclase. Appl. Surf. Sci. 1993, 72, 285-293.
    • (1993) Appl. Surf. Sci , vol.72 , pp. 285-293
    • Gibson, A.1    Haydock, R.2    LaFemina, J.P.3
  • 15
    • 0030215429 scopus 로고    scopus 로고
    • Non-stoichiometric Reconstructions on MgO(l00)
    • Castanier, E.; Noguera, C. Non-stoichiometric Reconstructions on MgO(l00). Surf. Sci. 1996, 364, 17-29.
    • (1996) Surf. Sci , vol.364 , pp. 17-29
    • Castanier, E.1    Noguera, C.2
  • 16
    • 0001155327 scopus 로고    scopus 로고
    • The Oxygen Vacancy at the Surface and in Bulk MgO: An Embedded-Cluster study
    • Scorza, E.; Birkenheuer, U.; Pisani, C. The Oxygen Vacancy at the Surface and in Bulk MgO: An Embedded-Cluster study. J. Chem. Phys. 1997, 107, 9645-9657.
    • (1997) J. Chem. Phys , vol.107 , pp. 9645-9657
    • Scorza, E.1    Birkenheuer, U.2    Pisani, C.3
  • 17
    • 0030906277 scopus 로고    scopus 로고
    • Catalytic Properties of F-centres at the Magnesium Oxide Surface: Hydrogen Abstraction from Methane
    • Orlando, R.; Millini, R.; Perego, G.; Dovesi, R. Catalytic Properties of F-centres at the Magnesium Oxide Surface: Hydrogen Abstraction from Methane. J. Mol. Catal. 1997, 119, 253-262.
    • (1997) J. Mol. Catal , vol.119 , pp. 253-262
    • Orlando, R.1    Millini, R.2    Perego, G.3    Dovesi, R.4
  • 19
    • 0004789690 scopus 로고    scopus 로고
    • Embedded-Cluster Study of Hydrogen Interaction with an Oxygen Vacancy at the Magnesium Oxide Surface
    • D'Ercole, A.; Giamello, E.; Pisani, C: Ojämae, L. Embedded-Cluster Study of Hydrogen Interaction with an Oxygen Vacancy at the Magnesium Oxide Surface. J. Phys. Chem. B 1999, 103, 3872-3876.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 3872-3876
    • D'Ercole, A.1    Giamello, E.2    Pisani, C.3    Ojämae, L.4
  • 20
    • 0001563697 scopus 로고    scopus 로고
    • Ab Initio Study of Hydrogen Dissociation at a Surface Divancacy on the (001) MgO Surface
    • D'Ercole, A.; Pisani, C. Ab Initio Study of Hydrogen Dissociation at a Surface Divancacy on the (001) MgO Surface. J. Chem. Phys. 1999, 111, 9743-9753.
    • (1999) J. Chem. Phys , vol.111 , pp. 9743-9753
    • D'Ercole, A.1    Pisani, C.2
  • 21
    • 0033569372 scopus 로고    scopus 로고
    • MgO(100) Surface Relaxation and Vacancy Defects: A Semi-Empirical Quantum-Chemical Study
    • Gerson, A. R.; Bredow, T. MgO(100) Surface Relaxation and Vacancy Defects: a Semi-Empirical Quantum-Chemical Study. Phys. Chem. Chem. Phys. 1999, 1, 4889-4896.
    • (1999) Phys. Chem. Chem. Phys , vol.1 , pp. 4889-4896
    • Gerson, A.R.1    Bredow, T.2
  • 22
    • 0033904438 scopus 로고    scopus 로고
    • Relative Energies of Surface and Defect States: Ab Initio Calculations for the MgO (001) Surface
    • Sushko, P. V.; Shluger, A. L.; Catlow, C. R. A. Relative Energies of Surface and Defect States: Ab Initio Calculations for the MgO (001) Surface. Surf. Sci. 2000, 450, 153-170.
    • (2000) Surf. Sci , vol.450 , pp. 153-170
    • Sushko, P.V.1    Shluger, A.L.2    Catlow, C.R.A.3
  • 23
    • 0037035198 scopus 로고    scopus 로고
    • Electronic Properties of Structural Defects at the MgO (001) Surface
    • Sushko, P. V.; Gavartin, J. L.; Shluger, A. L. Electronic Properties of Structural Defects at the MgO (001) Surface. J. Phys. Chem. B 2002, 106, 2269-2276.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 2269-2276
    • Sushko, P.V.1    Gavartin, J.L.2    Shluger, A.L.3
  • 25
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 98, 5648-5652.
    • (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 26
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789.
    • (1988) Phys. Rev. B: Condens. Matter Mater. Phys , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 27
    • 2942555595 scopus 로고    scopus 로고
    • Comparison of HF, HF+MP2, LDA, BLYP and B3LYP Band Structures of the Homopeptides
    • Ladik, J.; Bogar, F.; Penke, B. Comparison of HF, HF+MP2, LDA, BLYP and B3LYP Band Structures of the Homopeptides. Int. J. Quantum Chem. 2004, 98, 522-527.
    • (2004) Int. J. Quantum Chem , vol.98 , pp. 522-527
    • Ladik, J.1    Bogar, F.2    Penke, B.3
  • 28
    • 33748260632 scopus 로고    scopus 로고
    • Bond Length Alternation and Energy Band Gap of Polyyne
    • Yang, S.; Kertesz, M. Bond Length Alternation and Energy Band Gap of Polyyne. J. Phys. Chem. A 2006, 110, 9771-9774.
    • (2006) J. Phys. Chem. A , vol.110 , pp. 9771-9774
    • Yang, S.1    Kertesz, M.2
  • 29
    • 0037449440 scopus 로고    scopus 로고
    • Calculation of Band Gaps in Molecular Crystals Using Hybrid Functional Theory
    • Perger, W. F. Calculation of Band Gaps in Molecular Crystals Using Hybrid Functional Theory. Chem. Phys. Lett. 2003, 368, 319-323.
    • (2003) Chem. Phys. Lett , vol.368 , pp. 319-323
    • Perger, W.F.1
  • 30
    • 0000053430 scopus 로고    scopus 로고
    • On the Prediction of Band Gaps from Hybrid Functional Theory
    • Muscat, J.; Wander, A.; Harrison, N. M. On the Prediction of Band Gaps from Hybrid Functional Theory. Chem. Phys. Lett. 2001, 342, 397-401.
    • (2001) Chem. Phys. Lett , vol.342 , pp. 397-401
    • Muscat, J.1    Wander, A.2    Harrison, N.M.3
  • 31
    • 0002798097 scopus 로고    scopus 로고
    • Cluster Modeling of Metal Oxides: The Influence of the Surrounding Point Charges on the Embedded Cluster
    • Xu, X.; Nakatsuji, H.; Ehara, M.; Lü, X.; Wang, N. Q.; Zhang, Q. E. Cluster Modeling of Metal Oxides: the Influence of the Surrounding Point Charges on the Embedded Cluster. Chem. Phys. Lett. 1998, 292, 282-288.
    • (1998) Chem. Phys. Lett , vol.292 , pp. 282-288
    • Xu, X.1    Nakatsuji, H.2    Ehara, M.3    Lü, X.4    Wang, N.Q.5    Zhang, Q.E.6
  • 32
  • 33
    • 0042041206 scopus 로고
    • UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations
    • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035.
    • (1992) J. Am. Chem. Soc , vol.114 , pp. 10024-10035
    • Rappe, A.K.1    Casewit, C.J.2    Colwell, K.S.3    Goddard III, W.A.4    Skiff, W.M.5
  • 34
    • 0005744966 scopus 로고
    • Compact Effective Potentials and Efficient Shared-Exponent Basis Sets for the First- and Second-row Atoms
    • Stevens, W. J.; Basch, H.; Krauss, M. Compact Effective Potentials and Efficient Shared-Exponent Basis Sets for the First- and Second-row Atoms. J. Chem. Phys. 1984, 81, 6026-6033.
    • (1984) J. Chem. Phys , vol.81 , pp. 6026-6033
    • Stevens, W.J.1    Basch, H.2    Krauss, M.3
  • 35
    • 0038281434 scopus 로고    scopus 로고
    • Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies
    • Zhan, C.-G.; Nichols, J. A.; Dixon, D. A. Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies. J. Phys. Chem. A 2003, 107, 4184-4195.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 4184-4195
    • Zhan, C.-G.1    Nichols, J.A.2    Dixon, D.A.3
  • 36
    • 0001445534 scopus 로고    scopus 로고
    • Design of Low Band Gap Polymers Employing Density Functional Theory - Hybrid Functionals Ameliorate Band Gap Problem
    • Salzner, U.; Lagowski, J. B.; Pickup, P. G.; Poirier, R. A. Design of Low Band Gap Polymers Employing Density Functional Theory - Hybrid Functionals Ameliorate Band Gap Problem. J. Comput. Chem. 1998, 18, 1943-1953.
    • (1998) J. Comput. Chem , vol.18 , pp. 1943-1953
    • Salzner, U.1    Lagowski, J.B.2    Pickup, P.G.3    Poirier, R.A.4
  • 37
    • 0033271786 scopus 로고    scopus 로고
    • Density-Functional Calculations of Molecular Electron Affinities
    • Takahata, Y.; Chong, D. P. Density-Functional Calculations of Molecular Electron Affinities. J. Braz. Chem. Soc. 1999, 10, 354-358.
    • (1999) J. Braz. Chem. Soc , vol.10 , pp. 354-358
    • Takahata, Y.1    Chong, D.P.2
  • 38
    • 58149248568 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision D.02; Gaussian, Inc., Wallingford, CT, 2004.
  • 40
    • 84986436994 scopus 로고
    • Integrated Spatial Electron Populations in Molecules: Application to Simple Molecules
    • Collins, J. B.; Streitwieser, A. Integrated Spatial Electron Populations in Molecules: Application to Simple Molecules. J. Comput. Chem. 1980, 1, 81-87.
    • (1980) J. Comput. Chem , vol.1 , pp. 81-87
    • Collins, J.B.1    Streitwieser, A.2


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