| Study of structure characteristics of the Ga8As8 cluster | |
| Zhao, W ; Cao, PL ; Duan, WH | |
| 2010-05-06 ; 2010-05-06 | |
| 关键词 | MOLECULAR-DYNAMICS METHOD DENSITY-FUNCTIONAL THEORY POTENTIAL LMTO METHOD III-V SEMICONDUCTORS ELECTRONIC-STRUCTURES STABLE STRUCTURES GAAS CLUSTERS NANOWIRES DERIVATION GALLIUM Physics, Multidisciplinary |
| 中文摘要 | We have investigated the structures and energies of Ga8As8 clusters using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) calculations. 10 stable structures were obtained for Ga8As8 clusters including the ring structure considered by Sun et al. [Chem. Phys. Lett. 381 (2003) 397]. More importantly, we got a new ground state structure, the cage-like structure with an As atom inside, the energy of which is far lower than the ring structure. Furthermore, we found that the ground state structure presents semiconductor-like properties through the calculation of the density of states. (c) 2005 Elsevier B.V. All rights reserved. |
| 语种 | 英语 ; 英语 |
| 出版者 | ELSEVIER SCIENCE BV ; AMSTERDAM ; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS |
| 内容类型 | 期刊论文 |
| 源URL | [http://hdl.handle.net/123456789/15542]  |
| 专题 | 清华大学 |
| 推荐引用方式 GB/T 7714 | Zhao, W,Cao, PL,Duan, WH. Study of structure characteristics of the Ga8As8 cluster[J],2010, 2010. |
| APA | Zhao, W,Cao, PL,&Duan, WH.(2010).Study of structure characteristics of the Ga8As8 cluster.. |
| MLA | Zhao, W,et al."Study of structure characteristics of the Ga8As8 cluster".(2010). |
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