Niobium cluster structural stability and energetic: calculations and simulations
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Date
2005Author
TAN, Kai
谭凯
LIN, Meng-Hai
林梦海
WANG, Nan-Qing
王南钦
ZHANG, Qian-Er
张乾二
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- 化学化工-已发表论文 [14469]
Abstract
Density functional method (DFT) has been combined with global minimum techniques into hybrid schemes: The equilibrium geometries and electronic properties of little cluster Nb-n (n=2similar to6) 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=7similar to20. The results are in good agreement with experiments and other calculations.