A Theoretical Study of Clusters: Realizing Differences between the Second-Row and the Third-Row Elements
XU Ya-Ge1, JI Dong1, SHEN Xu-Yang1, WANG Xiao-Lu1, LI Jia-Ming1,2
1Department of Physics, Shanghai Jiao Tong University, Shanghai 200030
2Key Laboratory of Atomic and Molecular Nanosciences, Department of Physics, Tsinghua University, Beijing 100084
A Theoretical Study of Clusters: Realizing Differences between the Second-Row and the Third-Row Elements
1Department of Physics, Shanghai Jiao Tong University, Shanghai 200030
2Key Laboratory of Atomic and Molecular Nanosciences, Department of Physics, Tsinghua University, Beijing 100084
Abstract： Based on the characteristics of valence bonds and the first-principle molecular dynamics simulation we present an optimum valence bond scheme to study properties of important critical clusters with limited computational effort. The differences between the second-row and the third-row elements belonging to the same families can be understood by examining electronic structures and geometric structures even for small size clusters.
(Electronic structure of nanoscale materials and related systems)
引用本文:
XU Ya-Ge;JI Dong;SHEN Xu-Yang;WANG Xiao-Lu;LI Jia-Ming;. A Theoretical Study of Clusters: Realizing Differences between the Second-Row and the Third-Row Elements[J]. 中国物理快报, 2006, 23(7): 1757-1760.
XU Ya-Ge, JI Dong, SHEN Xu-Yang, WANG Xiao-Lu, LI Jia-Ming,. A Theoretical Study of Clusters: Realizing Differences between the Second-Row and the Third-Row Elements. Chin. Phys. Lett., 2006, 23(7): 1757-1760.
2006, Vol. 23 
