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Titolo:
The determination of the local adsorption structure of SO2/Ni(111): multiple-scattering cluster studies
Autore:
Cao, S; Tang, JC; Zhu, P; Wang, L;
Indirizzi:
Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China Zhejiang Univ Hangzhou Peoples R China 310027 ou 310027, Peoples R China Zhejiang Univ, State Key Lab Silicon Mat Sci, Hangzhou 310027, Peoples R China Zhejiang Univ Hangzhou Peoples R China 310027 ou 310027, Peoples R China
Titolo Testata:
JOURNAL OF PHYSICS-CONDENSED MATTER
fascicolo: 26, volume: 13, anno: 2001,
pagine: 5865 - 5874
SICI:
0953-8984(20010702)13:26<5865:TDOTLA>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
ABSORPTION FINE-STRUCTURE; STRUCTURE SPECTROSCOPY; K-EDGE; SO2; SURFACE; CU(100); NI(111);
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
17
Recensione:
Indirizzi per estratti:
Indirizzo: Cao, S Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China ZhejiangUniv Hangzhou Peoples R China 310027 27, Peoples R China
Citazione:
S. Cao et al., "The determination of the local adsorption structure of SO2/Ni(111): multiple-scattering cluster studies", J PHYS-COND, 13(26), 2001, pp. 5865-5874

Abstract

The multiple-scattering cluster (MSC) method has been used to calculate the sulphur Is near-edge x-ray absorption fine structure of SO2 adsorbed on Ni(lll). Our investigation confirm the flat-lying adsorption structure of SO2/Ni(lll) and shows for the first time that the fee threefold hollow site is the most preferable adsorption site. It has been shown that the O-S intramolecular bond length is elongated by 0.07 Angstrom, the angle OSO bond angle is reduced by 10 degrees after adsorption and the adsorption height is 2.0 +/- 0.2 Angstrom. Furthermore, R-factor analysis exhibits a local minimum in the vicinity of the fee threefold hollow site, which is partly in agreement with the experimental result.

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Documento generato il 11/07/20 alle ore 10:36:44