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Energy gaps, electronic structures, and x-ray spectroscopies of finite semiconductor single-walled carbon nanotubes
Gao B(高斌); Gao, B; Wu ZY(吴自玉); Jiang, J; Wu, ZY; Lu, Y
2008
发表期刊JOURNAL OF CHEMICAL PHYSICS
卷号128期号:8页码:84707
通讯作者[Gao, Bin ; Jiang, Jun ; Lu, Yi] Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem, SE-10691 Stockholm, Sweden ; [Gao, Bin ; Wu, ZiYu] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
摘要We report hybrid density functional theory calculations for electronic structures of hydrogen-terminated finite single-walled carbon nanotubes (6,5) and (8,3) up to 100 nm in length. Gap states that are mainly arisen from the hydrogen-terminated edges have been found in (8,3) tubes, but their contributions to the density of states become invisible when the tube is longer than 10 nm. The electronic structures of (6,5) and (8,3) tubes are found to be converged around 20 nm. The calculated band-gap energies of 100 nm long nanotubes are in good agreement with experimental results. The valence band structures of (6,5), (8,3), as well as (5,5) tubes are also investigated by means of ultraviolet photoelectron spectra (UPS), x-ray emission spectroscopy (XES), and the resonant inelastic x-ray scattering (RIXS) spectra theoretically. The UPS, XES and RIXS spectra become converged already at 10 nm. The length-dependent oscillation behavior is found in the RIXS spectra of (5,5) tubes, indicating that the RIXS spectra may be used to determine the size and length of metallic nanotubes. Furthermore, the chiral dependence observed in the simulated RIXS spectra suggests that RIXS spectra could be a useful technique for the determination of chirality of carbon nanotubes. (c) 2008 American Institute of Physics.
文章类型Article
学科领域Physics
研究领域[WOS]Physics
DOI10.1063/1.2839294
URL查看原文
语种英语
WOS类目Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000254047200046
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被引频次:7[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/311005/240825
专题多学科研究中心
作者单位中国科学院高能物理研究所
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Gao B,Gao, B,Wu ZY,et al. Energy gaps, electronic structures, and x-ray spectroscopies of finite semiconductor single-walled carbon nanotubes[J]. JOURNAL OF CHEMICAL PHYSICS,2008,128(8):84707.
APA 高斌,Gao, B,吴自玉,Jiang, J,Wu, ZY,&Lu, Y.(2008).Energy gaps, electronic structures, and x-ray spectroscopies of finite semiconductor single-walled carbon nanotubes.JOURNAL OF CHEMICAL PHYSICS,128(8),84707.
MLA 高斌,et al."Energy gaps, electronic structures, and x-ray spectroscopies of finite semiconductor single-walled carbon nanotubes".JOURNAL OF CHEMICAL PHYSICS 128.8(2008):84707.
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