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学科主题: 高分子化学
题名: A computational prediction of total carbo-merization on single-walled carbon nanotubes
其他题名: 嵌碳单壁碳纳米管的理论研究
作者: Liu W(刘伟) ; Li YX(李玉学) ; Huang YH(黄元河)
通讯作者: 黄元河
刊名: J. Phys. Chem. Solids
发表日期: 2011
卷: 72, 期:4, 页:299-306
收录类别: SCI
部门归属: 北京师范大学; 中科院上海有机化学研究所
英文摘要: The total carbo-mer of single-walled carbon nanotubes (C-SWCNTs) are constructed by inserting two sp carbon atoms into each C-C bond in pristine single-walled carbon nanotubes (SWCNTs). The geometric, mechanical and electronic properties for these novel structures are investigated by self-consistent-field crystal calculations. The calculated zigzag and chiral C-SWCNTs are all small gap semiconductors, whereas the metallic property is still kept in the armchair C-SWCNT. The calculated Young's moduli of C-SWCNTs are smaller than those of SWCNTs. Our calculations show that the zigzag C-SWCNTs have higher mobility than the corresponding SWCNTs. Moreover, the calculated mobility of the C-SWCNTs has a periodic change with the change of the tube diameters. (C) 2011 Elsevier Ltd. All rights reserved.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000288922400013
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/27821
Appears in Collections:上海有机化学研究所_期刊论文

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Recommended Citation:
Liu W,Li YX,Huang YH. A computational prediction of total carbo-merization on single-walled carbon nanotubes[J]. J. Phys. Chem. Solids,2011,72(4):299-306.
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