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计算机模拟铌原子簇的稳定构型和能量性质NiobiumCluster-Core
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
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(QM)(MM) Basin-Hopping”, ,
[14] . ,
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. , d ,
, ,
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