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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
Source PublicationNEW CARBON MATERIALS
ISSN1007-8827
Volume31Issue:5Pages:525-531
AbstractThe 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
description.department[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
KeywordSingle-walled Carbon Nanotube Chirality-changed Pentagon-heptagon Defect Epitaxial Growth Density Functional Theory
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China [51272257, 51202255, 51472249]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/76242
Collection中国科学院金属研究所
Corresponding AuthorYin, LC (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
Recommended Citation
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.
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