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The theory study of electronic structures and spectram properties of WnNim(n+m≤7; m=1, 2) clusters

Zhang Xiu-Rong Gao Cong-Hua Wu Li-Qing Tang Hui-Shuai

The theory study of electronic structures and spectram properties of WnNim(n+m≤7; m=1, 2) clusters

Zhang Xiu-Rong, Gao Cong-Hua, Wu Li-Qing, Tang Hui-Shuai
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  • Received Date:  18 September 2009
  • Accepted Date:  02 November 2009
  • Published Online:  15 August 2010

The theory study of electronic structures and spectram properties of WnNim(n+m≤7; m=1, 2) clusters

  • 1. (1)Research Institute of Higher Education, Jiangsu University of Science and Technology, Zhenjiang 212003,China; (2)School of Materials Science and Engineering, Jiangsu University of Science and Technology;Zhenjiang 212003,China

Abstract: Possible geometrical structures of WnNim (n+m≤7; m=1, 2) clusters have been optimized by using the density functional theory (B3PW91) at the LANL2DZ level. For the ground state structures, the NBO,vibration frequencies, spectrum and polarizability are studied. The calculated results show: the hybrid phenomenon is very strong within W and Ni atoms, while weak in the W-Ni atoms. In the process of forming alloy clusters, the charge transfer happens owing to the interaction of W and Ni so that most of Ni atom is positive and while W atom is negative. The optical properties indicated, the number of the vibrational peak is the most in the IR and Raman of W6Ni cluster, the IR and raman absorption peak of W5Ni2 is the strongest and the IR absorption peak of W2Ni has only one; the bonding between atoms shows stronger with the increasing of W content in the WnNim (n+m≤7; m=1, 2) clusters.

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