水合金属团簇M+(H2O)n(M=Cu,Ag,Au;n=1-4)的结构和稳定性研究

Structures and stabilities of the hydrated M^+(H_2O)_n(M = Cu,Ag,Au; n = 1-4) clusters

利用密度泛函理论B3LYP方法优化了M^+(H_2O)_n(M=Cu,Ag,Au;n=1-4)团簇的几何结构,并对它们的稳定性和电子性质进行了系统研究.计算结果表明,Cu^+(H_2O)_n和Ag^+(H_2O)_n团簇的水合骨架结构由三个氧原子与金属离子相连接而成,而Au^+(H_2O)_n团簇则由两个氧原子与金属离子形成的线性结构而得到.通过计算的结合能和HOMO-LUMO能隙也发现:三种水合金属离子体系的稳定性大小为:Eb(Cu)=Eb(Au)>Eb(Ag),但是Ag^+(H_2O)_n团簇具有较高的动力学稳定性.这些研究对于今后过渡金属离子水溶液性质的研究和应用提供了重要的理论参考.

Using the density-functional B3LYP method,we have systematically studied the structures,stabilities and electronic properties of the M+(H2O)n(M=Cu,Ag,Au;n=1-4)clusters.The calculated results show that the structural frameworks of Cu+(H2O)n and Ag+(H2O)n are formed from the interactions between three oxygen atoms and metal ions,whereas the Au+(H2O)n clusters come mainly from the linear O-M-O framework.Analysis of binding energy indicates that the energetic order is Eb(Cu)=Eb(Au)>Eb(Ag),but the Ag+(H2O)n clusters have the highly kinetical stabilities,reflected by large HOMO-LUMO gaps.These results will provide the significantly theoretical references for the study and application of transition metal-containing aqueous solution.