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Volumn 110, Issue 24, 2006, Pages 11962-11970

Ridge-bridge adsorption of molecular oxygen on Pt{110}(1 × 2) from first principles

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ELECTRONIC PROPERTIES; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; OXYGEN; SURFACE TREATMENT;

EID: 33745783525     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp057447k     Document Type: Article
Times cited : (13)

References (68)
  • 68
    • 84906372819 scopus 로고    scopus 로고
    • note
    • For the remaining adsorption sites considered, the possibility of finding metastable states with a different spin configuration cannot be excluded. However, it is likely that such metastable states would be significantly higher in energy than the energetic minima we have located, particularly for metastable states with higher spin configurations than those reported here. There is no a priori reason to expect that the energetic degeneracy of the superoxo and peroxo states found for the ridge-bridge geometry should occur for any of the other adsorption geometries considered. We note that all spin-polarized calculations reported here were started with an equal number of spin-up and spin-down electrons, corresponding to an initial zero spin-polarization at the start of the calculation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.