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Electron core-hole interaction and its induced ionic structural relaxation in molecular systems under x-ray irradiation
Ji, Wei; Lu, Zhong-Yi; Gao, Hongjun; Ji, W , Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100080, Peoples R China
2006
发表期刊PHYSICAL REVIEW LETTERS
ISSN0031-9007
卷号97期号:24页码:-
摘要The experiments on perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride and 16FCuPc on Ag(111) surfaces by the normal incidence x-ray standing wave are poorly reproduced by first-principles ground state calculations but well reproduced by considering initial- and final-state effects, which include the response of the valence electrons to screen a core hole created by x-ray photoemission and further induced ionic structural relaxation. This study shows that the initial- and final-state effects due to screening are of great importance in characterizing molecules on metal surfaces in the normal incidence x-ray standing wave experiments.
部门归属Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China; Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China; Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China
关键词Augmented-wave Method Organic-molecules Metal-surfaces
学科领域Physics
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收录类别SCI
WOS记录号WOS:000242888700047
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被引频次:28[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/5815
专题理论物理所1978-2010年知识产出
通讯作者Ji, W , Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100080, Peoples R China
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GB/T 7714
Ji, Wei,Lu, Zhong-Yi,Gao, Hongjun,et al. Electron core-hole interaction and its induced ionic structural relaxation in molecular systems under x-ray irradiation[J]. PHYSICAL REVIEW LETTERS,2006,97(24):-.
APA Ji, Wei,Lu, Zhong-Yi,Gao, Hongjun,&Ji, W , Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100080, Peoples R China.(2006).Electron core-hole interaction and its induced ionic structural relaxation in molecular systems under x-ray irradiation.PHYSICAL REVIEW LETTERS,97(24),-.
MLA Ji, Wei,et al."Electron core-hole interaction and its induced ionic structural relaxation in molecular systems under x-ray irradiation".PHYSICAL REVIEW LETTERS 97.24(2006):-.
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