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
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
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.
SU Chang-rong;ZHU Jie;LI Jia-ming;YANG Jin-long. Theoretical Study of Na Clusters by First Principle Molecular Dynamics Calculations[J]. 中国物理快报, 1999, 16(4): 262-263.
SU Chang-rong, ZHU Jie, LI Jia-ming, YANG Jin-long. Theoretical Study of Na Clusters by First Principle Molecular Dynamics Calculations. Chin. Phys. Lett., 1999, 16(4): 262-263.
1999, Vol. 16 
