Icosahedral B12-containing core-shell structures of B80

被引：103

作者：

Li, Hui ^{[2
]}

Shao, Nan ^{[2
]}

Shang, Bo ^{[1
]}

Yuan, Lan-Feng ^{[1
]}

Yang, Jinlong ^{[1
]}

Zeng, Xiao Cheng ^{[2
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

[2] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

来源：

CHEMICAL COMMUNICATIONS | 2010年 / 46卷 / 22期

关键词：

BORON CLUSTERS; AB-INITIO; HYDROGEN STORAGE; PHOTOELECTRON-SPECTROSCOPY; PLANAR; TRANSITION; APPROXIMATION; FULLERENES; BUCKYBALL;

D O I：

10.1039/c002954h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Low-lying icosahedral (I-h) B-12-containing structures of B-80 are explored, and a number of core-shell isomers are found to have lower energy than the previous predicted B-80 fullerene. The structural transformation of boron clusters from tubular structure to core-shell structure may occur at a critical size less than B-80.

引用

页码：3878 / 3880

页数：3

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