Investigation of (5, 0) carbon nanotube-like boron structures using density functional theory

A B 20 unit is found as embryo to build longer (5, 0) carbon nanotube-like boron structures. The geometric and electronic properties of pure boron nanotubes containing 22, 42, or 62 atoms are studied using ab initio calculations. All are stable (5, 0) carbon nanotube-like and pucker-free structures...

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Bibliographic Details
Published in:Chemical physics letters 2009-06, Vol.474 (4), p.311-314
Main Authors: Yang, Chuan-Lu, An, Yi-Peng, Sun, Mei-Yu, Wang, Mei-Shan, Wang, De-Hua, Ma, Xiao-Guang, Gong, Yu-Bing
Format: Article
Language:English
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Summary:A B 20 unit is found as embryo to build longer (5, 0) carbon nanotube-like boron structures. The geometric and electronic properties of pure boron nanotubes containing 22, 42, or 62 atoms are studied using ab initio calculations. All are stable (5, 0) carbon nanotube-like and pucker-free structures with D 5 h symmetry. Their energetic stabilities are similar to the most stable B 24 ring and better than the thinnest boron nanotubes. A B 20 unit is found to be an embryo for building the present structures or longer boron nanotubes.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2009.04.069