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

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

中国物理B ›› 2011, Vol. 20 ›› Issue (10): 103601-103601.doi: 10.1088/1674-1056/20/10/103601

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

郭文录¹, 张秀荣², 康张李²

(1)School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China; (2)School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China

收稿日期:2011-02-20 修回日期:2011-04-17 出版日期:2011-10-15 发布日期:2011-10-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51072072).

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

Zhang Xiu-Rong(张秀荣)^a)†, Kang Zhang-Li(康张李)^a), and Guo Wen-Lu(郭文录)^b)

^a School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China; ^b School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China

Received:2011-02-20 Revised:2011-04-17 Online:2011-10-15 Published:2011-10-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51072072).

摘要/Abstract

摘要： 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.

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

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.

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

中图分类号: (Electronic and magnetic properties of clusters)

36.40.Cg

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

张秀荣, 康张李, 郭文录. Electronic structure and infrared spectrum of a W_nC^0,± (n=1–6) cluster[J]. 中国物理B, 2011, 20(10): 103601-103601.

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[J]. Chin. Phys. B, 2011, 20(10): 103601-103601.

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

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

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