PSO-SA模拟金团簇的几何结构与基态能量

Simulation ground state energies and geometric structures of Au clusters based on PSO-SA

采用基于模拟退火的粒子群智能算法(PSO-SA)和紧束缚二阶动量矩势函数(TB-SMA)对金团簇Aun(n≤10)的基态能量、结构及其随团簇尺寸变化的规律进行了研究.结果表明n为偶数的金团簇的结构比邻近为奇数的金团簇稳定,具有"奇-偶"振荡效应;由金团簇基态能量的二阶差分可以看出Au4、Au6、Au8结构比较稳定,具有"幻数"效应.

We have investigated the structures and energies of Aun （n≤10） clusters using particle swarm optimization （PSO） combined with simulated annealing （SA） method, Some stable structures were obtained for Au clusters. In this paper, an alternate approach to parametrizing the expression for the total energy of Au clusters within the second-moment approximation （SMA） of the tight-binding （TB） theory has been described. The simulation results show that gold cluster have the stable structure while n is even number and volatile structure while n is odd number, The even-odd effects has been found, From the results of the second difference in the binding energy, It＇s found that the structure of Au4, Au6, Au8 is more stable. The magic numbers effect has also been found.