LaX_n (X = F, Br; N = 1-5) Small Cluster Structure And Stability

Rare earth is widely distributed in the earth’s crust, and there is large reserves. By using their special physical and chemical properties, research continues to have a new breakthrough. Rare earth functional materials are widely used in many important areas of china, especially in high-tech industries that develops rapidly. In recent years, new rare earth functional materials-lanthanide doped clusters become a hot research topic.This paper optimizes molecular’s structures of LanR(n=1,2;R=F,Br) and LaRn(R=F,Br;n=1-5) by adopting Gaussian03W program package and density functional theory B3LYP method. We have got structural parameters of stable ground state structure. By fitting M-S analytical potential energy function of LaR(R=F,Br), we derived force constants and spectral data. The ground state of LanRn(n=1,2;R=F,Br) molecules are bending structure with C2v symmetry. The analytical potential energy function of the ground-state LanRn(n=1,2;R=La,Br) is driven by many-body theory. The Equivalent potential energy diagram accurately described the balance structure of molecule for LanRn(n=1,2;R=La,Br).We concluded that molecules are bending structure with C2v symmetry by discussing the stability of ground-state LaRn(R=F,Br;n=1-5) molecules. In the condition of the same number of atoms, the bonding energy and the stability of F-containing molecules is bigger than Br-containing molecules, the energy gap and chemical activity of F-containing molecules is bigger than Br-containing molecules. At the same time the dissociation channel and molecular orbital are also calculated.