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.
The possible equilibrium geometries of WnNim (n+m=8) clusters are optimized by using the density functional theory at the B3LYP/LANL2DZ level. For the ground state structures, the dipole moment, polarizability and vibrational spectrum are analyzed. The calculated results show that each of all the clusters of WnNim (n+m=8) has a polarity, and W-rich clusters which have a strong nonlinear optical effect each and are easy to be polarized by external electromagnetic field, that vibrational frequencies are mainly distributed in a 0–350 cm-1 range, but the cluster of W4Ni4, due to the particularity of vibration mode, has a obviously strong peak on IR spectrum and also on Raman spectrum, each at a frequency of 421.971 cm-1, and that the W5Ni3 cluster, with high symmetry of C3v point group, presents a resonance phenomenon on IR spectrum.
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