Size-dependent properties of hollow ZnS nanoclusters

作者：Pal Sougata; Goswami Biplab; Sarkar Pranab^*

来源：Journal of Physical Chemistry C, 2008, 112(16): 6307-6312.

DOI：10.1021/jp711296a

We present the results of our theoretical calculations on structural and electronic properties of hollow Zn(n)S(n) clusters as a function of the size of the clusters. Our results include the variation of radial distribution, Mulliken population, electronic energy levels, and band gap as a function of size for both single-layer and double-layer hollow ZnS nanoclusters. The band gap of both single- and double-layer hollow clusters passes through a minimum when studied as a function of the size of the cluster. We have also found that clusters with symmetric charge distribution have higher band-gap values compared to clusters with asymmetric charge distribution. We also compared the properties of the hollow clusters with those of bulk-like clusters.

• 出版日期2008-4-24