The Theoretical Study Of The Structure And Stability Of Small Clusters. Precious Metals And Rare Gases Doping

The research on the coinage metal clusters with Cu,Ag and Au are widely used in photosensitive,luminescence and special functional materials. The research of structures and properties for clusters is a bridge between atomatic and molecular physics and Condensed Matter. Up to present,few studies of the coinage metal clusters which contained Cu,Ag,Au and rare gas Ar have been reported.In this paper,the calculations were performed with Gaussian03 program. Bond length and properties of MAr0,1,2(M=Cu,Ag,Au) molecule systems, which used the different pseupotentials and basis sets,were optimized by using density functional theory and ab initio method.At B3LYP,Hartree-Fock(HF),secondorder M?ller-Plesset perturbation theory(MP2) and Coupledcluster(CCSD(T)) level. Optimized results of AgAr+ molecule are in good agreement with experimental data.Then the groundstate stable structures and geometrical parameters were got. The electron correlation effects are investigated at B3LYP,HF,MP2 and CCSD(T) theoretical level,and have strong influence on the geometries and stabilities of the present species; they shorten the bond length,increase the vibrational frequencies and thus enhance the stability. After Basis set Superposition error for MAr0,1,2(M=Cu,Ag,Au),dissociation energies of the molecule systems were got.At B3LYP theory level, geometrical structures, bonding energies and energy gaps of MnAr²⁺ (M=Cu,Ag,Au; n=1, 2) molecule systems were optimized. The groundstate stable structures were linear structures with D∞h symmetry. Cu-Ar has the minimum bond distance and the maximum bonding energies, while Au2Ar²⁺ molecule has the maximum bonding energy (2.62eV) and strong stability. The infrared spectrum of M₂Ar²⁺ (M=Cu,Ag,Au) were performed.It is expected that results may be useful for experimental study.