Study on Structural Stabilities and Electronic Properties of Medium Size ZnSe Clusters
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    Structural stabilities and electronic properties of medium sized (ZnSe)n(n = 24, 28, 36, and 48)clusters are investigated in this paper. The starting configurations are generated by handmade construction or cutting from bulk material. Some low-energy structures of other II-IV clusters are also considered. The structure optimizations and energy calculations were performed using DMoL package. The results show that the energies of tubular and cage structures are the lowest when n=24, 28, and 36, and the energy of wurtzite (WZ) bulk material is the lowest when n=48. The tubular and cage structures have relatively large HOMO-LUMO gaps, whereas for the onion-like structures and the WZ bulk materials, their energy gaps are smaller than those of the cage and tube structures.

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Cite this article as: CHEN Hong-Xia, CHAO Li-Jie. Study on Structural Stabilities and Electronic Properties of Medium Size ZnSe Clusters [J]. J Sichuan Univ: Nat Sci Ed, 2017, 54: 1250.

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History
  • Received:June 24,2017
  • Revised:July 20,2017
  • Adopted:July 25,2017
  • Online: November 08,2017
  • Published: