Oxygen Diffusion Through the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2000, Volume: 41, Number: 2, Pages: 200-205 Pages count : 6 DOI: 10.1007/BF02741583 | ||
| Tags | Silver Atom; Metallic Silver; DCIP; Homo Energy; Oxygen Penetration | ||
| Authors |
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| Affiliations |
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Funding (4)
| 1 | Russian Foundation for Basic Research | 96-03-34200 |
| 2 | Russian Foundation for Basic Research | 96-15-97571 |
| 3 | Russian Foundation for Basic Research | 97-03-33646 |
| 4 | Siberian Branch of the Russian Academy of Sciences |
Abstract:
Atomic forms of oxygen on the (111) face of metallic silver are studied by the NDDO/MC semiempirical method. The surface (above the octahedral void) and subsurface (within the void) positions of oxygen between the first and second layers of the (111) face are investigated. The potential surface cross section is calculated for the subsurface position of oxygen. A new approach is used to take into account surface relaxation due to reaction with adsorbate. The barrier of atomic oxygen diffusion through the surface is much lower than the barrier of its desorption from the surface. The correlation correction to the diffusion and desorption barrier energies is estimated by the double CI (DCIP) method. The greatest correlation effects are obtained in the desorption barrier calculation.
Cite:
Milov M.A.
, Zilberberg I.L.
, Ruzankin S.F.
, Zhidomirov G.M.
Oxygen Diffusion Through the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method
Journal of Structural Chemistry. 2000. V.41. N2. P.200-205. DOI: 10.1007/BF02741583 WOS Scopus РИНЦ ANCAN OpenAlex
Oxygen Diffusion Through the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method
Journal of Structural Chemistry. 2000. V.41. N2. P.200-205. DOI: 10.1007/BF02741583 WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Милов М.А.
, Зильберберг И.Л.
, Рузанкин С.Ф.
, Жидомиров Г.М.
Диффузия атомарного кислорода через поверхность Ag(111): квантовохимическое исследование методом NDDO/MC
Журнал структурной химии. 2000. Т.41. №2. С.248-254. РИНЦ
Диффузия атомарного кислорода через поверхность Ag(111): квантовохимическое исследование методом NDDO/MC
Журнал структурной химии. 2000. Т.41. №2. С.248-254. РИНЦ
Dates:
| Submitted: | Dec 30, 1998 |
| Published print: | Mar 1, 2000 |
Identifiers:
| Web of science: | WOS:000089672900004 |
| Scopus: | 2-s2.0-0346741162 |
| Elibrary: | 13360760 |
| Chemical Abstracts: | 2000:727963 |
| Chemical Abstracts (print): | 133:355642 |
| OpenAlex: | W2057636447 |