计算机模拟铌原子簇的稳定构型和能量性质NiobiumCluster-Core.PDF

2005 63 Vol. 63, 2005 1 , 2326 ACTA CHIMICA SINICA No. 1, 2326 · · * ( 361005) (DFT)“Basin-Hopping”: Nb n 26 , , “Basin-Hopping”(n 720). . ; ; ; Niobium Cluster Structural Stability and Energetic: Calculations and Simulations TAN, Kai LIN, Meng-Hai* WANG, Nan-Qing ZHANG, Qian-Er (Chemistry Department, Xiamen University, Xiamen 361005) Abstract Density functional method (DFT) has been combined with global minimum techniques into hy- brid schemes: The equilibrium geometries and electronic properties of little cluster Nbn (n 26) clusters were determined via DFT computations. The potential function was constructed with parameters fitted to calculated results, and a global minimum “basin-hopping” algorithm was used to obtain minimum-energy structures of Nb clusters for n 720. The results are in good agreement with experiments and other calcu- lations. Keywords Nb cluster; DFT; potential energy function; global optimization , . , ,( . , . ). Wales [5] (QM)(MM) Basin-Hopping”, , [14] . , , , , . , . , d , , ,