Density Functional Theory Study on Structures and Properties of Si_2·(CO)_n(n=1~2)

The structures and properties of Si_2·(CO)\-n(n=1~2) have been studied in detail on Density Functional Theory(DFT).The results indicate that Si_2·CO is a T shape and C\-(2V) symmetry molecule, and Si_2·(CO)\-2 is a C\-(2) symmetry molecule. Calculated frequencies agree with experiment value well, and the C-O stretch frequency increased during the binding process of CO and Si_2 indicates that static potential play important role in the binding process. Interaction energies show that basis set superposition error (BSSE) can't been neglected. The interaction energies and the characterized binding energies have been calculated; Si_2 and C_2 binding with CO are different for the different character of front orbitals.