Theoretical analysis of thermally stable adsorption forms of oxygen on silverстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Авторы:
Avdeev V.I.,
Ruzankin S.F. ,
Zhidomirov G.M.
Журнал:
Journal of Structural Chemistry
Том:
38
Номер:
4
Год издания:
1997
Издательство:
Maik Nauka/Interperiodica Publishing
Местоположение издательства:
Russian Federation
Первая страница:
519
Последняя страница:
527
Аннотация:
Theoretical analysis of the properties of oxygen in the surface layer of silver is performed in a cluster approximation. The oxygen molecule is placed in an octahedral cavity of the Ag 14 cubic cluster. The O 2/Ag 14 system is optimized and structural parameters determined by the ab initio Hartree-Fock method. The energies are estimated by methods taking into account electron correlation in the Möller-Plesset and density functional theory approximations. For the three nonequivalent positions of O 2 in the Ag 14 cluster, it is shown that the molecular forms of oxygen may be stabilized. The calculations showed that the ground state of the O 2/Ag 14 system is a triplet but the spin density is delocalized over the silver atoms. Spin polarization leads to splitting of the 3σ g-level. The oxygen molecule has intermediate parameters between the superoxide O 2 1- and peroxide O 2 2- with the bond length R(O-O) 1.41 Å. ©1997 Plenum Publishing Corporation.
Добавил в систему:
Жидомиров Георгий Михайлович