Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study

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	Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study
	Shen, W; Li, F; Liu, C; Yin, LC; Yin, LC (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
	2016-10-01
发表期刊	NEW CARBON MATERIALS
ISSN	1007-8827
卷号	31 期号:5 页码:525-531
摘要	The energetic of the change in the chirality of single-wall carbon nanotubes (SWCNTs) during epitaxial growth from (n, m) to (n +/-Delta, m Delta) (Delta=1, 2) was investigated by density functional theory calculations. The calculated energies for changing the chirality of different SWCNTs show a nearly linear decrease with decreasing tube diameter. In the case of Delta=1, more energy input is needed for near armchair (nAC) SWCNTs to change their chiralities than those for near zigzag (nZZ) SWCNTs with comparable diameters, due to the larger formation energies of pentagon-heptagon defects (5,7-defects) introduced in the nAC-SWCNTs. These larger formation energies for the nAC-SWCNTs come from the larger angles between the orientation of a 5,7-defect and the tube axis than those for nZZ-SWCNTs. The topological connection of two adjacent 5,7-defects, which is indispensable for changing the chirality during growth in the case of Delta=2, is found to be energetically most stable. The energies needed to change chirality in the case of Delta=2 are calculated to be less than twice those in the case of Delta=1 for SWCNTs with comparable diameters. These results may help us understand the change in chirality during the epitaxial growth of SWCNTs and guide the future synthesis of SWCNTs with a single-chirality
部门归属	[shen wei ; li feng ; liu chang ; yin li-chang] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china
关键词	Single-walled Carbon Nanotube Chirality-changed Pentagon-heptagon Defect Epitaxial Growth Density Functional Theory
学科领域	Materials Science, Multidisciplinary
资助者	National Natural Science Foundation of China [51272257, 51202255, 51472249]
收录类别	sci
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/76242
专题	中国科学院金属研究所
通讯作者	Yin, LC (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
推荐引用方式 GB/T 7714	Shen, W,Li, F,Liu, C,et al. Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study[J]. NEW CARBON MATERIALS,2016,31(5):525-531.
APA	Shen, W,Li, F,Liu, C,Yin, LC,&Yin, LC .(2016).Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study.NEW CARBON MATERIALS,31(5),525-531.
MLA	Shen, W,et al."Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study".NEW CARBON MATERIALS 31.5(2016):525-531.