%A Zhang Xiu-Rong(张秀荣), Kang Zhang-Li(康张李), and Guo Wen-Lu(郭文录) %T Electronic structure and infrared spectrum of a WnC0,± (n=1–6) cluster %0 Journal Article %D 2011 %J Chin. Phys. B %R 10.1088/1674-1056/20/10/103601 %P 103601-103601 %V 20 %N 10 %U {https://cpb.iphy.ac.cn/CN/abstract/article_112328.shtml} %8 2011-10-15 %X 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.