Computational Sstudy for the Adsorption of Lithium, Sodium and Potassium Atoms on the Diatomic, Triatomic and Tetratomic Silicon Clusters

• Main Authors: Chia-Ching Sung, 宋佳卿
• Other Authors: 洪祐明
• Format: Others
• Language: zh-TW
• Published: 2008
• Online Access: http://ndltd.ncl.edu.tw/handle/59021737293529815608

碩士 === 中國文化大學 === 應用化學研究所 === 96 === In this thesis we report the optimized structures of lithium, sodium and potassium atoms adsorbed on the Si2, Si3 and Si4 clusters. Computations were run with the Gaussian 03 software at the B3LYP level with basis function 6-311 + + G(3df). The results show that the most stable isomer of Si2M is an isosceles triangle for all metal atoms. For the reactions of metals with the trisilicon cluster, lithium and sodium favour to bicap the edge of Si3, form a co-planar Si3M mixed cluster similar to the rhombic Si4. As to the most stable Si4M mixed clusters, Si4Li is a planar species with Li bicapping one edge of the D4h Si4, while Si4Na and Si4K have a three-dimensional structure with the metal atom positioning above the center of the D2h Si4 and the two long diagonal silicon atoms slightly bent toward the metal. They are similar to the Si5 cluster with the equatorial plane consistitutes of a metal atom and the two short diagonal silicon atoms.