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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 |
| 1Department of Physics, Yantai Normal University, Yantai 264025
2Department of Computer Science, Fudan University, Shanghai 200433
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| Cite this article: |
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YANG Chuan-Lu, ZHANG Zhi-Hong, REN Ting-Qi et al 2002 Chin. Phys. Lett. 19 663-665 |
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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.
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| Keywords:
36.40.-c
61.46.+w
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Published: 01 May 2002
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