关键词: 计算机模拟, 铜, 原子簇, 密度泛涵理论, 势能, 构型, 从头计算法, 电子结构, 国家自然科学基金

Equilibrium geometries and electronic properties of Cu~n(n=2, 3, 4, 6) clusters 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=13～56. The results are in good agreement with experiments and other calculations.

Key words: COMPUTERIZED SIMULATION, COPPER, POTENTIAL ENERGY, CONFIGURATION, AB INITIO CALCULATION, ELECTRONIC STRUCTURE, NSFC