WnC0＇± （n= 1-6） clusters are investigated by using the density functional theory （DFT） at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within th...WnC0＇± （n= 1-6） clusters are investigated by using the density functional theory （DFT） at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within the same size, and constituted by substituting a C atom for one W atom in the structures of Wn＋1 clusters. The natural bond orbital （NBO） charge analyses indicate that the direction of electron transfer is from the W atom to the 2p orbital of the C atom. In addition, the calculated infrared spectra of the WnC0＇± （n= 2-6） clusters manifest that the vibrational frequencies of neutral, anionic and cationic clusters are similar in a range of 80 cm-1-864 cm-1. The high frequency, strong peak modes are found to be an almost stretched deformation of the carbide atom. Finally, the polarizabilities of WnC0＇± （n= 1-6） clusters are also discussed.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 51072072)
文摘WnC0＇± （n= 1-6） clusters are investigated by using the density functional theory （DFT） at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within the same size, and constituted by substituting a C atom for one W atom in the structures of Wn＋1 clusters. The natural bond orbital （NBO） charge analyses indicate that the direction of electron transfer is from the W atom to the 2p orbital of the C atom. In addition, the calculated infrared spectra of the WnC0＇± （n= 2-6） clusters manifest that the vibrational frequencies of neutral, anionic and cationic clusters are similar in a range of 80 cm-1-864 cm-1. The high frequency, strong peak modes are found to be an almost stretched deformation of the carbide atom. Finally, the polarizabilities of WnC0＇± （n= 1-6） clusters are also discussed.
