铜团簇 (Cu)(n =2~7)的密度泛函理论研究

应用密度泛函理论的B3LYP方法,在6-31G(d)和6-31++G(d)基组水平上对铜团簇(Cu)n(n=2~7)进行了研究,计算得到了铜团簇的各种稳定构型、总能量、团簇束缚能,以及n=4时铜团簇的红外振动光谱。通过能量最小化原理,确定了各尺寸铜团簇的最稳定构型,并利用二阶差分和分裂能理论,讨论了6种最稳定结构的生长规律,结果表明,n=4时的团簇结构最为稳定,具有明显的幻数特征,n=5时的团簇结构出现区域不稳定的特性。

Density Functional Theory Researchof Copper Clusters from (Cu)( n =2 to 7) n

The copper cluster (Cu)( n =2~7 ) was studied at the 6-31G(d) and 6-31++G(d) basis sets level, using then B3LYP method of density functional theory. Through calculation, different structures, energies, binding energies and infra-red spectrum of copper cluster for n =4 were gained. Using minimize energy theory, the most stable structure of differentsize of copper cluster was confirmed. Finally, the second differential theory and dissociation theory were used to discussthe growth law of six kind of structures in the most stable copper clusters. The results showed that the cluster for n =4 was the most stable one and had the feature of magic number. But the stability of the cluster for n =5 had the feature of local minimum.