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Theoretical Study of Na Clusters by First Principle Molecular Dynamics Calculations |
| SU Chang-rong1;ZHU Jie1;LI Jia-ming1,2;YANG Jin-long3 |
| 1Department of Physics, Center of Atomic and Molecular Sciences Tsinghua University, Beijing 100084
2Institute of Physics, Chinese Academy of Sciences, Beijing 100080
3Center of fundmental Physics, University of Science and Technology of China, Hefei 230026
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| Cite this article: |
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SU Chang-rong, ZHU Jie, LI Jia-ming et al 1999 Chin. Phys. Lett. 16 262-263 |
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Abstract Based on molecular dynamics simulations with first-principle forces, we have studied the Na clusters. Comparing with available high-precision experimental data (e.g., geometric structure of Na3), we then can assess validity of various first-principle theoretical methods. The first-principle molecular dynamics method is a powerful tool to study properties of clusters. Therefore, we can elucidate evolution of growth of Na clusters.
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| Keywords:
31.15.Ar
36.40.-c
61.46.+w
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Published: 01 April 1999
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