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

来源：

EPL | 2009年 / 85卷 / 06期

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

引用

页数：5

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