Orbital symmetry, reactivity, and transition metal surface chemistry.
作者： M. H. Cohen , M. V. Ganduglia-Pirovano , J. Kudrnovský
DOI: 10.1103/PHYSREVLETT.72.3222
关键词:
摘要: The local density of states (DOS), argued here to measure chemical reactivity, becomes a powerful interpretive tool for surface chemistry when decomposed into components different orbital symmetry. We compute the symmetry- and layer-resolved DOS Pd(001) Rh(001) use results generalize Harris-Andersson theory chemisorption, interpret Feibelman's findings on interaction ${\mathrm{H}}_{2}$ with surface, preference atomic H fourfold hollow sites fcc (001) transition metal surfaces.
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sci-hub.se 参考文章(8)
B. Hammer, K. W. Jacobsen, J. K. Nørskov, Role of nonlocal exchange correlation in activated adsorption. Physical Review Letters. ,vol. 70, pp. 3971- 3974 ,(1993) , 10.1103/PHYSREVLETT.70.3971
Kenichi Fukui, Teijiro Yonezawa, Haruo Shingu, A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons The Journal of Chemical Physics. ,vol. 20, pp. 722- 725 ,(1952) , 10.1063/1.1700523
Kenichi Fukui, Teijiro Yonezawa, Chikayoshi Nagata, Haruo Shingu, Molecular Orbital Theory of Orientation in Aromatic, Heteroaromatic, and Other Conjugated Molecules The Journal of Chemical Physics. ,vol. 22, pp. 1433- 1442 ,(1954) , 10.1063/1.1740412
Marcelo Galván, Arnaldo Dal Pino, John D. Joannopoulos, Hardness and softness in the ab initio study of polyatomic systems. Physical Review Letters. ,vol. 70, pp. 21- 24 ,(1993) , 10.1103/PHYSREVLETT.70.21
Weitao Yang, Robert G. Parr, R. Pucci, Electron density, Kohn−Sham frontier orbitals, and Fukui functions Journal of Chemical Physics. ,vol. 81, pp. 2862- 2863 ,(1984) , 10.1063/1.447964
J. Kudrnovský, I. Turek, V. Drchal, P. Weinberger, N. E. Christensen, S. K. Bose, Self-consistent Green's-function method for random overlayers Physical Review B. ,vol. 46, pp. 4222- 4228 ,(1992) , 10.1103/PHYSREVB.46.4222
M. V. Ganduglia-Pirovano, J. Kudrnovský, I. Turek, V. Drchal, M. H. Cohen, Electronic structure of random Ag-Pd and Ag-vacancy overlayers on an fcc Pd(001) substrate. Physical Review B. ,vol. 48, pp. 1870- 1876 ,(1993) , 10.1103/PHYSREVB.48.1870
J. Kudrnovský, I. Turek, V. Drchal, P. Weinberger, S. K. Bose, A. Pasturel, Self-consistent Green's-function method for surfaces of random alloys. Physical Review B. ,vol. 47, pp. 16525- 16531 ,(1993) , 10.1103/PHYSREVB.47.16525