Non-empirical cluster model calculations of the adsorption of H2O on Ni(111)статья
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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