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

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...

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Bibliographic Details
Published in:Chinese physics B 2011-10, Vol.20 (10), p.103601-jQuery1323921061911='48'
Main Authors: Zhang, Xiu-Rong (秀荣 张), Kang, Zhang-Li (张李 康), Guo, Wen-Lu (文录 郭)
Format: Article
Language:English
Subjects:
Atomic structure
Cationic
Charge
Charge transfer
Chemical bonds
Clusters
Ground state
Orbitals
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Summary: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.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/10/103601