Hydrogen storage capacity of Be@C115 system

被引:9
作者
Türker, L [1 ]
机构
[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 723卷 / 1-3期
关键词
nanotubes; fullerenes; endohedral doping; hydrogen storage; beryllium;
D O I
10.1016/j.theochem.2005.02.036
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C-115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C-115 system was found to be capable of storing 1-5 hydrogen molecules as endohedral dopant(s), whereas the sixth hydrogen molecule was expelled out. All the structures, (Be+nH(2))@C-115 were found to be stable and endothermic. Moreover, the increasing number of hydrogen molecules seemed to be stabilizing. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码:105 / 110
页数:6
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