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
Article; Proceedings Paper
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.
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.
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.
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.