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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 |
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| Cite this article: |
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XU Ya-Ge, JI Dong, SHEN Xu-Yang et al 2006 Chin. Phys. Lett. 23 1757-1760 |
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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.
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| Keywords:
36.40.-c
73.22.-f
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Published: 01 July 2006
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| PACS: |
36.40.-c
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(Atomic and molecular clusters)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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