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Theoretical Analysis of Structures of Ga4N4 Clusters
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| SONG Bin;CAO Pei-Lin |
| Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027 |
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| Cite this article: |
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SONG Bin, CAO Pei-Lin 2003 Chin. Phys. Lett. 20 1488-1491 |
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Abstract The structures and energies of a Ga4N4 cluster have been calculated using a full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) method. We obtained twenty-four structures for a Ga4N4 cluster. The most stable structure we obtained is a Cs three-dimensional structure, the energy of which is lower than that of the C2v symmetry structure proposed by Kandalam et al. [J. Phys. Chem. B 106(2002) 1945] The calculated results show that the isomer with an N3 subunit is preferred, supporting the previous result made by Kandalam et al. We found that the most stable structure of Ga4N4 clusters presented semiconductor-like properties through the calculation of the density of states.
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| Keywords:
36.40.-c
71.10.-w
71.20.-b
31.15.-p
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Published: 01 September 2003
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| PACS: |
36.40.-c
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(Atomic and molecular clusters)
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71.10.-w
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(Theories and models of many-electron systems)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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31.15.-p
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(Calculations and mathematical techniques in atomic and molecular physics)
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