The α-boron cages with four-member rings

被引:24
作者
Zope, Rajendra R. [1 ]
机构
[1] Univ Texas El Paso, Dept Phys, El Paso, TX 79958 USA
关键词
AB-INITIO; CLUSTERS; FULLERENES; STABILITY; NANOTUBES; SIMULATIONS; ISOMERS;
D O I
10.1209/0295-5075/85/68005
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A new class of 32n(2) boron cages which are made closed by six squares is proposed and a procedure to build such cages using an alpha-boron sheet is described. Each member from this infinite set of boron cages has a structure that is compatible with the most stable alpha-boron sheet that maintains an optimal balance of the two-center and three-center bonds. Accurate density functional calculations with a large polarized Gaussian basis set show that B(32), B(96), B(128), and B(288) are energetically stable structures. The smallest B(32) cage from this class has the HOMO-LUMO gap of 1.32 eV, the largest amongst the boron cages and boron fullerenes studied so far. Copyright (C) EPLA, 2009
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页数:5
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