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Atomic and molecular forms of oxygen on Ag(331). Theoretical analysis using the DFT methodстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Avdeev V.I., Zhidomirov G.M.
- Журнал: Journal of Structural Chemistry
- Том: 40
- Номер: 3
- Год издания: 1999
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 343
- Последняя страница: 349
- Аннотация: Oxygen adsorption on Ag(331) is analyzed in a cluster approximation using the density functional theory (DFT) method. Adsorption centers (AC) for the bridge (S2) and three-center (S3) coordinations of oxygen are identified on the stepwise face Ag(331) and the Ag-O bond energies at these centers are calculated. For atomic adsorption, the Ag-O bond strength varies from 50 to 65 kcal/mole, depending on AC. The heat of molecular adsorption ΔH = 5 kcal/mole for S2(L1-L2) type AC. The molecule is oriented parallel to Ag(110) between the terraces with R(O-O) = 1.34 Å. Calculations showed that the ground state of the O2/Ag20(331) system is a triplet, but a part of spin density is delocalized on silver atoms, so that the spin density on oxygen ρs(O) = 0.46 (ρs = 1.0 for the free O2 molecule). The energy of the singlet state is 9 kcal/mole greater than that of the ground state.
- Добавил в систему: Жидомиров Георгий Михайлович