Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory
Gao B(高斌); Zhong J(钟俊); Wu ZY(吴自玉); Qian HJ(钱海杰); Dong YH(董宇辉); Gao, B; Zhong, J; Song, L; Wu, ZY; Xie, SS; Qian, HJ; Dong, YH; Luo, Y
刊名RADIATION PHYSICS AND CHEMISTRY
2006
卷号75期号:11页码:1939-1942
关键词nanotubes density-functional theory
学科分类Chemistry; Nuclear Science & Technology; Physics
DOI10.1016/j.radphyschem.2005.07.064
通讯作者Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China ; Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China ; Natl Ctr NanoSci & Technol, Beijing 100080, Peoples R China ; Univ Stockholm, Royal Inst Technol, S-10691 Stockholm, Sweden
文章类型Article; Proceedings Paper
英文摘要Many applications based on single-walled carbon nanotubes (SWNTs) require chemical modification of carbon nanotube to optimize the functionalities of the device. In this contribution we discuss the properties of SWNTs immersed in a hydrobromic acid (HBr) solution. Changes of atomic and electronic structures of bromine modified SWNTs were investigated using photoelectron spectroscopy (PES). Spectra of SWNTs before and after immersion in the HBr solution exhibit different features. To understand the mechanism of interaction between SWNTs and bromine, we performed density-functional theory calculations to reveal the structural changes, adsorption energy and chemical bonding information of SWNTs interacting with bromine. In addition, based on the Gelius model, from the molecular orbitals (MOs), we calculated ultraviolet photoelectron spectra (UPS) of SWNTs with and without functionalizing and compared them with the experiment. The present study is a first step in the understanding of the functionalization mechanism of carbon nanotubes. (c) 2006 Elsevier Ltd. All rights reserved.
类目[WOS]Chemistry, Physical ; Nuclear Science & Technology ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Nuclear Science & Technology ; Physics
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语种英语
WOS记录号WOS:000242185600096
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/239587
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,Zhong J,Wu ZY,et al. Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory[J]. RADIATION PHYSICS AND CHEMISTRY,2006,75(11):1939-1942.
APA 高斌.,钟俊.,吴自玉.,钱海杰.,董宇辉.,...&Luo, Y.(2006).Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory.RADIATION PHYSICS AND CHEMISTRY,75(11),1939-1942.
MLA 高斌,et al."Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory".RADIATION PHYSICS AND CHEMISTRY 75.11(2006):1939-1942.
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