Calculation of Atomic Adsorption of Carbon on Ni(100) by Semi-Empirical SCF Method Accounting for the Correlation of Molecular Pairs Full article
Journal |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
||
---|---|---|---|
Output data | Year: 1986, Volume: 31, Number: 2, Pages: 303-307 Pages count : 5 DOI: 10.1007/BF02072961 | ||
Tags | Experimental Data; Physical Chemistry; Catalysis; Bond Energy; Surface Carbon | ||
Authors |
|
||
Affiliations |
|
Abstract:
CNDO-CMP method with parametrization in the SCF scheme and subsequent taking into account of the correlation energy is suggested. Calculated bond energy of the surface carbon (E=6.76 eV) on the cluster Ni8 agrees with experimental data (Eexp=6.82 eV) for the C/Ni system.
Предложен метод CNDO-CMP с параметризацией полуэмпирических параметров в схеме ССП и последующим учетом энергии корреляции. Рассчитана энергия связи поверхностного углерода (E=6.76 эв) на кластере Ni8, которая хорошо согласуется с экспериментальными результатами (Eэксп.=6.82 эв) для системы C/Ni.
Cite:
Zakharov I.I.
, Zhidomirov G.M.
Calculation of Atomic Adsorption of Carbon on Ni(100) by Semi-Empirical SCF Method Accounting for the Correlation of Molecular Pairs
Reaction Kinetics and Catalysis Letters. 1986. V.31. N2. P.303-307. DOI: 10.1007/BF02072961 WOS Scopus РИНЦ
Calculation of Atomic Adsorption of Carbon on Ni(100) by Semi-Empirical SCF Method Accounting for the Correlation of Molecular Pairs
Reaction Kinetics and Catalysis Letters. 1986. V.31. N2. P.303-307. DOI: 10.1007/BF02072961 WOS Scopus РИНЦ
Dates:
Submitted: | Apr 10, 1985 |
Accepted: | Aug 21, 1985 |
Published print: | Sep 1, 1986 |
Identifiers:
Web of science | WOS:A1986G125800007 |
Scopus | 2-s2.0-9944219945 |
Elibrary | 31051630 |
Chemical Abstracts | 1987:162992 |
Chemical Abstracts (print) | 106:162992 |
OpenAlex | W2044087373 |