Journal of Cluster Science

, Volume 24, Issue 4, pp 945–958

Theoretical Studies of the Electronic Structures and Spectrum Properties of PtnNim (n + m = 7, n, m ≠ 0) Clusters

  • Xiu-Rong Zhang
  • Fu-Xing Zhang
  • Xing Yang
  • Ai-Hua Yuan
Original Paper

DOI: 10.1007/s10876-013-0580-5

Cite this article as:
Zhang, XR., Zhang, FX., Yang, X. et al. J Clust Sci (2013) 24: 945. doi:10.1007/s10876-013-0580-5
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Abstract

We studied PtnNim (n + m = 7, n, m ≠ 0) clusters within the framework of the density functional theory (B3LYP) at the LANL2DZ level. The calculated results show that the Fermi levels are determined by the number of Pt atoms, which gain electrons from Ni atoms. Meanwhile, multifarious orbital hybridization is found in the frontier molecular orbital, and the more platinum or nickel atoms, the smaller energy gap it has. Moreover, the calculated IR and Raman spectrum indicates the aromatic character, which is vital for transitional metal clusters.

Keywords

PtnNim (n + m = 7, n, m ≠ 0) clusters Electronic structure Spectrum and aromatic properties Density functional theory 

PACS Nos.

36.40.Cg 36.40.Vz 71.15.Mb 

Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Xiu-Rong Zhang
    • 1
  • Fu-Xing Zhang
    • 2
  • Xing Yang
    • 2
  • Ai-Hua Yuan
    • 3
  1. 1.School of Mathematics and Physics, Jiangsu University of Science and TechnologyZhenjiangPeople’s Republic of China
  2. 2.School of Materials Science and Engineering, Jiangsu University of Science and TechnologyZhenjiangPeople’s Republic of China
  3. 3.School of Biology and Chemical Engineering, Jiangsu University of Science and TechnologyZhenjiangPeople’s Republic of China

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