A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes
Gao B(高斌); Wu ZY(吴自玉); Gao, B; Wu, ZY; Luo, Y
刊名JOURNAL OF CHEMICAL PHYSICS
2008
卷号128期号:23页码:234704
学科分类Physics
DOI10.1063/1.2943676
通讯作者[Gao, Bin ; Wu, ZiYu] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China ; [Gao, Bin ; Luo, Yi] Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem, SE-10691 Stockholm, Sweden
文章类型Article
英文摘要Carbon 1s shake-up spectra of fullerenes C(60), C(70), and C(82) and single-walled carbon nanotubes (SWCNTs) of (5,5), (6,5), and (7,6) have been investigated by using equivalent core hole Kohn-Sham density functional theory approach, in which only one-electron transition between molecular orbitals within core-hole potential is considered. The calculated spectra are generally in good agreement with results of equivalent core-hole time-dependent density functional theory calculations and available experiments, and reliable assignments for the complicated shake-up spectra of such large systems are provided. Calculations have also been performed for endohedral metallofullerene Gd@C(82) to demonstrate the possible use of shake-up processes to identify the charge transfer between the metal ion and the carbon cage. It is found that the exciton binding energy of all systems under investigation is around 0.5 eV. (C) 2008 American Institute of Physics.
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
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语种英语
WOS记录号WOS:000256936700031
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/241045
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
作者单位中国科学院高能物理研究所
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Gao B,Wu ZY,Gao, B,et al. A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes[J]. JOURNAL OF CHEMICAL PHYSICS,2008,128(23):234704.
APA 高斌,吴自玉,Gao, B,Wu, ZY,&Luo, Y.(2008).A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes.JOURNAL OF CHEMICAL PHYSICS,128(23),234704.
MLA 高斌,et al."A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes".JOURNAL OF CHEMICAL PHYSICS 128.23(2008):234704.
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