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

摘要

The structural characters, energetics and electronic properties of zinc sulfide (ZnS) nanostructures,including (ZnS)n nanoclusters (n = 2_C48, 60), single-walled (SW-) ZnS nanotubes (ZnSNTs) and doublewalled(DW-) ZnSNT, were explored by performing first-principles calculations. We found that theformation energies of (ZnS)n bubble clusters are proportional to the inverse of the cluster size, n-1,whichis understandable in terms of a simple model. Both the (ZnS)60 double bubble cluster and DW-ZnSNT areenergetically more favorable than the (ZnS)n bubble clusters and SW-ZnSNTs, among which DW-ZnSNTis energetically the most favorable. ZnS nanoclusters have stronger quantum confinement effects thanZnSNTs.