从头计算对GanNm团簇的结构与稳定性的研究

摘要

The structures and stability of GanN2(n=1～7) and GanN(n=2～8) clusters were investigated using the B3LYP-DFT method. Structural optimization and frequency analysis were performed with the basis of 6-31G* for the clusters. We obtained the ground state of GanN2(n=1～7) and GanN(n=2～8) clusters. In GanN2(n=2～8) clusters,the N atom prefers to locate on the inside of this series cluster in the ground state. In GanN2(n=1～3) clusters,the strong N-N bond is favored over N-Ga. In GanN2(n=4～7) clusters,there are Ga3N unit and Ga4N unit. The Ga4N2,Ga6P2,Ga3N,Ga5N and Ga7N are more stable in GanN2(n=1～7) and GanN(n=2～8) clusters.%用B3LYP-DFT方法对GanN2(n=1～7)和GanN(n=2～8)团簇的结构与稳定性进行了研究.在6-31G*水平上进行了结构优化和频率分析,得到了GanN2(n=1～7)和GanN(n=2～8)团簇的基态结构.在GanN(n=2～8)团簇的基态几何结构中,N原子处在分子结构的中心;在GanN2(n=1～3)团簇中,N-N键比Ga-N键强;在GanN2(n=4～7)团簇中存在Ga3N单元和Ga4N单元.在GanN2(n=1～7)和GanN(n=2～8)团簇中,Ga4N2,Ga6P2,Ga3N,Ga5N和Ga7N较其它团簇稳定.