Theoretical Studies On The Properties Of Transitional Metal And Benzene {V_nBZ_m (n=1-4,m=n+1),Ni_nBz_m(n≤3,m≤2)} Cluster

The unique physical and chemical properties of clusters have greatly promoted the fundamental and applying research in many related field, such as physics, chemistry and materials science. Due to a great variety of special properties of mixed metal clusters, such as composing, structure and properties, which they can enhance certain especial properties of pure clusters.It is a paper to optimize the geometric structure of VnBzm(n=1-4,m=n+1) cluster, then, research the magnetism properties of the cluster on the basis of the optimize structure. And research the correlation between the density of state and electronic binding energy of the Ni₂Bz,Ni₃Bz,Ni₂Bz₂,Ni₃Bz₂ anion clusters respectively, then compare the theoretical result with the experimentation. There are some conclusions:1. The geometric structure of V_nBz_m(n=1-4,m=n+1) cluster exhibits sandwich shape, Bz molecule and V atom add alternately, and I found that the structure parameter of Bz molecule is not affected by the increase number of the transitional metal. And the magnetism moment of the VnBzm(n=1-4,m=n+1) cluster increase with the size of the complex. Study the magnetism properties of the cluster will help to design and organize optical system and tools with high storage property.2. The geometric structure of NinBzm(n≤3,m≤2) cluster is different from other transitional metal and Bz molecule complex, in NinBzm cluster, the Ni atom is caged by Bz molecule. And the natural,anion,cat ion of NinBzm complex has the same geometric structure.3. As far as NinBzm complex is concerned, I researched the density of state of the Ni2Bz,Ni3Bz,Ni2Bz2,Ni3Bz2 anion clusters respectively, then research the absorb spectrum of the natural clusters, the result is consistent with the experimentation: the vertical detachment energy and second transition energy are only found at (n, m)=(2,1), (2,2)(,3,1)and(3,2)of the complex.