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Non-empirical cluster model calculations of the adsorption of H2O on Ni(111)статья
Информация о цитировании статьи получена из
Scopus,
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Zakharov I.I., Avdeev V.I., Zhidomirov G.M.
- Журнал: Surface Science
- Том: 277
- Номер: 3
- Год издания: 1992
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 407
- Последняя страница: 413
- Аннотация: H2O adsorption on a Ni(111) surface is calculated by an ab initio method taking into account four valence GVB-pairs of water molecules. Ni(111) is simulated by the surface cluster Ni 10, calculated with a modified effective potential (MEP). The calculated structure of an adsorbed H 2O monomer with an inclined molecular axis (α ≈ 35°-60°) and an adsorption energy E ads ≈ 50-70 kJ/mol is in agreement with the experimental results. The critical effect of the d-orbitals of the oxygen atom on the structure of the adsorbed H 2O monomer, based on these calculations, is recognized. Molecular complexes of H 2O and H 2S with Li are also calculated. For the first time a quasi-tetrahedral structure is obtained for these complexes. © 1992.
- Добавил в систему: Жидомиров Георгий Михайлович