Self-Consistent Calculation of the Electronic Structure of the Surface of a Solid Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1981, Volume: 22, Number: 2, Pages: 168-174 Pages count : 7 DOI: 10.1007/BF00745185 | ||||
Tags | Physical Chemistry; Inorganic Chemistry | ||||
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Abstract:
A procedure for the self-consistent calculation of the electronic structure of a surface and of molecules chemosorbed on it within the framework of the unrestricted Hartree-Fock method has been examined. The use of the Green's function apparatus has made it possible to carry out the calculation for a whole semi-infinite crystal. The model example of the (001) surface of a face-centered cubic lattice and the adsorption of an atom on it has been examined as an
illustration.
Cite:
Shklyaeva N.A.
, Tapilin V.M.
, Weinberg W.H.
Self-Consistent Calculation of the Electronic Structure of the Surface of a Solid
Journal of Structural Chemistry. 1981. V.22. N2. P.168-174. DOI: 10.1007/BF00745185 WOS Scopus РИНЦ
Self-Consistent Calculation of the Electronic Structure of the Surface of a Solid
Journal of Structural Chemistry. 1981. V.22. N2. P.168-174. DOI: 10.1007/BF00745185 WOS Scopus РИНЦ
Original:
Шкляева Н.А.
, Тапилин В.М.
, Weinberg W.H.
О самосогласованном расчете электронной структуры поверхности твердого тела
Журнал структурной химии. 1981. Т.22. №2. С.30-37. РИНЦ
О самосогласованном расчете электронной структуры поверхности твердого тела
Журнал структурной химии. 1981. Т.22. №2. С.30-37. РИНЦ
Dates:
Submitted: | May 12, 1980 |
Published print: | Mar 1, 1981 |
Identifiers:
Web of science | WOS:A1981MP04500005 |
Scopus | 2-s2.0-34250248431 |
Elibrary | 30658164 |
OpenAlex | W2045083644 |
Citing:
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