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)

ZHUANGFei(庄飞); CHENChen(程成); WANGLei(汪雷); HEJiang-ping(何江平); TANGJing-chang(唐景昌)

doi:zjup/1008-9497.2001.28.1.35-41

Zhejiang Daxue xuebao. Lixue ban (Jan 2001)

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)

ZHUANGFei(庄飞),
CHENChen(程成),
WANGLei(汪雷),
HEJiang-ping(何江平),
TANGJing-chang(唐景昌)

Affiliations

ZHUANGFei(庄飞): Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China(浙江大学物理系硅材料国家重点实验室，浙江　杭州　310027)
CHENChen(程成): Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China(浙江大学物理系硅材料国家重点实验室，浙江　杭州　310027)
WANGLei(汪雷): Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China(浙江大学物理系硅材料国家重点实验室，浙江　杭州　310027)
HEJiang-ping(何江平): Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China(浙江大学物理系硅材料国家重点实验室，浙江　杭州　310027)
TANGJing-chang(唐景昌): Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China(浙江大学物理系硅材料国家重点实验室，浙江　杭州　310027)

DOI
Journal volume & issue: Vol. 28, no. 1
pp. 35 – 41

Abstract

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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.

Published in Zhejiang Daxue xuebao. Lixue ban

ISSN: 1008-9497 (Print)
Publisher: Zhejiang University Press
Country of publisher: China
LCC subjects: Science: Mathematics: Instruments and machines: Electronic computers. Computer science; Science: Physics
Website: https://www.zjujournals.com/sci/EN/1008-9497/home.shtml

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