Theoretical models of ZnS nanoclusters and nanotubes: First-principles calculations

Xuejuan Zhang, Mingwen Zhao, Tao He, Weifeng Li, Xiaohang Lin, Zhenhai Wang, Zexiao Xi, Xiangdong Liu, Yueyuan Xia

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


The structural characters, energetics and electronic properties of zinc sulfide (ZnS) nanostructures, including (ZnS)n nanoclusters (n = 2 - 48, 60), single-walled (SW-) ZnS nanotubes (ZnSNTs) and double-walled (DW-) ZnSNT, were explored by performing first-principles calculations. We found that the formation energies of (ZnS)n bubble clusters are proportional to the inverse of the cluster size, n- 1,which is understandable in terms of a simple model. Both the (ZnS)60 double bubble cluster and DW-ZnSNT are energetically more favorable than the (ZnS)n bubble clusters and SW-ZnSNTs, among which DW-ZnSNT is energetically the most favorable. ZnS nanoclusters have stronger quantum confinement effects than ZnSNTs.

Original languageEnglish
Pages (from-to)165-168
Number of pages4
JournalSolid State Communications
Issue number5-6
Publication statusPublished - Aug 2008
Externally publishedYes


  • A. Nanostructures
  • C. Geometric structure
  • D. Electronic band structure
  • D. Energetic properties


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