摘要
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.
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.
基金
Supported by the Ministry of Science and Technology and Ministry of Education of China, the Key Project of the Ministry of Education of China under Grant No 306020, the National Natural Science Foundation of China under Grant No 10314010, the National High-Tech ICF Committee in China and the Yin-He Super-computer Center, Institute of Applied Physics and Mathematics, Beijing, China, and the State Key Basic Research and Development Programme of China under Grant No 2001CB610508.
