Electronic structure and infrared spectrum of a WnC0,± (n=1–6) cluster

doi:10.1088/1674-1056/20/10/103601

Abstract W_nC^0,± (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 W_n+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 W_nC^0,± (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 W_nC^0,± (n=1-6) clusters are also discussed.

Keywords: W_nC^0± (n=1-6) clusters electronic structure infrared spectrum density functional theory

Received: 20 February 2011
Revised: 17 April 2011
Accepted manuscript online:

PACS:	36.40.Cg	(Electronic and magnetic properties of clusters)
	36.40.Vz	(Optical properties of clusters)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51072072).

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Zhang Xiu-Rong(张秀荣), Kang Zhang-Li(康张李), and Guo Wen-Lu(郭文录) Electronic structure and infrared spectrum of a W_nC^0,± (n=1–6) cluster 2011 Chin. Phys. B 20 103601

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Electronic structure and infrared spectrum of a WnC0,± (n=1–6) cluster

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Electronic structure and infrared spectrum of a W_nC^0,± (n=1–6) cluster