Copper cluster structural stablity and energetic - Calculations and simulations
- 化学化工－已发表论文 
Equilibrium geometries and electronic properties of Cu-n (n = 2,3,4,6) cluster are determined via DFT calculations. We construct potential function with parameters fitted to ab initio potential energy surfaces, and use a global minima "basin-hopping" algorithm to obtain minimum-energy structures of Cu clusters for n =13 similar to 56. The results are in good agreement with experiments and other calculations.