Electronic Structure of One-Dimensional Boron Chains with Density Functional Theory Method
YANG Chuan-Lu1 , ZHANG Zhi-Hong1 , REN Ting-Qi1 , LUO Hang-Zai2 , XUE Xiang-Yang2
1 Department of Physics, Yantai Normal University, Yantai 264025
2 Department of Computer Science, Fudan University, Shanghai 200433
Electronic Structure of One-Dimensional Boron Chains with Density Functional Theory Method
YANG Chuan-Lu1 ;ZHANG Zhi-Hong1 ;REN Ting-Qi1 ;LUO Hang-Zai2 ;XUE Xiang-Yang2
1 Department of Physics, Yantai Normal University, Yantai 264025
2 Department of Computer Science, Fudan University, Shanghai 200433
关键词 ：
36.40.-c ,
61.46.+w
Abstract ： One-dimensional chain structures of Bn (n=6-16) are calculated by employing with 6-311G* basis set. The present calculations show that all the chain structures of interest have local minima with large binding energy per atom and short bond length. It is also found that many previous reported structures of B6 and B7 cluster are saddle points and the one-dimensional chain structures are the corresponding ground-state structures of B6 and B7 clusters.
Key words ：
36.40.-c
61.46.+w
出版日期: 2002-05-01
引用本文:
YANG Chuan-Lu;ZHANG Zhi-Hong;REN Ting-Qi;LUO Hang-Zai;XUE Xiang-Yang. Electronic Structure of One-Dimensional Boron Chains with Density Functional Theory Method[J]. 中国物理快报, 2002, 19(5): 663-665.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2002/V19/I5/663
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2002, Vol. 19 
