Theoretical Analysis of Thermally Stable Adsorption Forms of Oxygen on Silver Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1997, Volume: 38, Number: 4, Pages: 519-527 Pages count : 9 DOI: 10.1007/BF02762732 | ||
Tags | Spin Density Oxygen Molecule Molecular Form Density Functional Theory Method Silver Atom | ||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 96-03-34200 |
Abstract:
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 Ag14 cubic cluster. The O2/Ag14 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 O2 in the Ag14 cluster,it is shown that the molecular forms of oxygen may be stabilized. The calculations showed that the ground state of the O2/Ag14 system is a triplet but the spin density is delocalized over the silver atoms. Spin polarization leads to splitting of the 3Σg- 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.
Cite:
Avdeev V.I.
, Ruzankin S.F.
, Zhidomirov G.M.
Theoretical Analysis of Thermally Stable Adsorption Forms of Oxygen on Silver
Journal of Structural Chemistry. 1997. V.38. N4. P.519-527. DOI: 10.1007/BF02762732 WOS Scopus РИНЦ
Theoretical Analysis of Thermally Stable Adsorption Forms of Oxygen on Silver
Journal of Structural Chemistry. 1997. V.38. N4. P.519-527. DOI: 10.1007/BF02762732 WOS Scopus РИНЦ
Original:
Авдеев В.И.
, Рузанкин С.Ф.
, Жидомиров Г.М.
Теоретический анализ термостабильных адсорбционных форм кислорода на серебре
Журнал структурной химии. 1997. Т.38. №4. С.625-634. РИНЦ
Теоретический анализ термостабильных адсорбционных форм кислорода на серебре
Журнал структурной химии. 1997. Т.38. №4. С.625-634. РИНЦ
Dates:
Submitted: | Dec 25, 1996 |
Published print: | Jul 1, 1997 |
Identifiers:
Web of science | WOS:000071572500003 |
Scopus | 2-s2.0-21944452727 |
Elibrary | 13250160 |
Chemical Abstracts | 1998:61957 |
Chemical Abstracts (print) | 128:197016 |
OpenAlex | W1968174413 |