DENSITY FUNCTIONAL CALCULATIONS ON SPECTRUM AND ELECTRONIC PROPERTIES OF WNCO(N = 1 ~ 6) CLUSTERS

Abstract

The spectrum and electronic properties of W n CO (n = 1~6) clusters have been studied by using density functional theory (DFT) at the B3LYP/LANL2DZ level. It is found that the vibrational frequencies of the strongest infrared intensity are in a range of 1674.3–1846.4 cm-1. For each cluster, the vibration modes at the strongest peak are both IR and Raman active, and be assigned to CO stretching modes. The polarizability analyses indicate that the mean dipole polarizabilities increase monotonically with the increase of cluster size, except W 6 CO cluster. In addition, the ionization energies and electronegativities analyses manifest that the W 2 CO cluster has well attracted electronic ability; W 6 CO cluster is the easiest to lose electrons in all W n CO clusters.