Theoretical Research Of The Coinage Metal Cations Doped Rn Clusters

Atomic or molecular cluster, abbreviated to micro cluster or cluster, is a kind of new chemical species which developed since the eighties of the 20 th century. The unique physical and chemical properties of clusters have greatly promoted the fundamental and applying research in many related fields.Since the chemically active of the rare gas atoms is very weak, the traditional view is that they are very difficult to form a stable compound with other substances. But the research found a weak interaction between the noble gas and precious metals, and they can exist in the form of clusters. Study the source, mechanism, form of the weak interaction is very meaningful. In this paper, we can research the weak interaction, exploration to its origin, mechanism and forms of the smaller size precious metal doped rare gas atom atomic largest radon(Rn) clusters MRnm+(M = Au, Ag, Cu, m = 1-5) and(MRn+) m(M = Au, Ag, Cu, m = 1-3) by using quantum chemical topology analysis.In this research subject, we use quantum chemical ab initio method of perturbation theory(MP2), the coupled cluster(CCSD(T)), the ways of the relativistic and non relativistic pseudo potential(Relativistic and Non relativistic Pseudo potentials) and its corresponding basis set, the application of Gaussian, Multiwfn, VMD series of procedures to research the MRn+m and(MRn+)m on weak interaction system theory research.The MP2 calculations reported in this study find the most stable structures of the MRn+m(n=2-5) to be D?h, D3 h, D4 h and C4v; respectively. The optimized geometries and vibrational frequencies of(MRn+)m in the MP2 theoretical levels can been find their most stable structures. when m=2, 3, it is the D2 h and D3 h structure respectively. For MRn+m, the charge density analysis, NBO analysis showed that the interaction with the covalent component, ELF analysis, AIM analysis showed that the interaction is not the traditional covalent or ionic, the numerical BCP point in the Laplacian and negative energy density show that the interaction system is "intermediate" type. The interaction was imaged by the reduced density gradient RDG.