J. Am. Chem. Soc., ASAP Article - Zigzag Boron−Carbon Nanotubes with Quasi-planar Tetracoordinate Carbons
Congjie Zhang,*† Wenxiu Sun,† and Zexing Cao*‡Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Materials Science, Shaanxi Normal University, Xi’an, 710062, China, and Department of Chemistry and State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, 361005, China
[email]zxcao@xmu.edu.cn[/email]; [email]zcjwh@snnu.edu.cn[/email]
Received January 29, 2008
Abstract:
Four kinds of novel zigzag boron−carbon nanotubes with quasi-planar tetracoordinate carbons (2m, 0, i) (m = 3−6; i = 1−4) have been constructed, and their structures, stabilities, and bonding properties have been investigated by B3LYP calculations. The results show that the novel nanotubes (m, 0, i) have the character of metal properties with quite small HOM−LUMO gaps. Structurally, there are big windows on the walls of nanotubes and they are promising in design for functional materials.
[img]http://pubs.acs.org/isubscribe/journals/jacsat/asap/figures/ja-2008-00540x_0001.gif[/img]
[url]http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/asap/abs/ja800540x.html[/url]
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