Theoretical analysis of C Is near-edge X-ray absorption fine structure of CO/NiO(100)(CO在NiO(100)面上吸附的近边X射线吸收精细结构理论分析)

Autor: ZHUANGFei(庄飞), CHENChen(程成), WANGLei(汪雷), HEJiang-ping(何江平), TANGJing-chang(唐景昌)
Jazyk: čínština
Rok vydání: 2001
Předmět:
Zdroj: Zhejiang Daxue xuebao. Lixue ban, Vol 28, Iss 1, Pp 35-41 (2001)
Druh dokumentu: article
ISSN: 1008-9497
Popis: 用多重散射团簇(MSC)理论对CO在NiO(100)面吸附的碳Is近边X射线吸收精细结构(NEXAFS)实验谱进行了定量分析,研究了该系统可能出现的吸附模型.MSC方法分析表明CO是以C原子朝下,吸附在衬底的Ni—O键桥上,R-factor(可靠性因子)计算显示C原子的吸附位置距Ni原子0.09nm, CO分子中C原子距衬底的吸附高度为0.31±0.01nm.本文讨论了在NiO表面吸附的CO分子σ键的物理本质.与CO在过渡金属Ni,Cu等表面吸附不同,σ共振对于CO键长的依赖不明显.
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