A graph theory study on (ZnS)(n) (n=3-10) nanoclusters

作者：Mohajeri Afshan^*; Alipour Mojtaba; Ahmadi Mohammad B

来源：Chemical Physics Letters, 2011, 503(1-3): 162-166.

DOI：10.1016/j.cplett.2010.12.067

The usefulness of graph theoretical approach for modeling the electronic properties of zinc sulfide nanoclusters has been investigated. Our main goal is to construct a tool to assist in the prediction of electronic properties for large size clusters without demanding computations. A family of distance matrix-based topological indices including Wiener, hyper-Wiener, second order connectivity and Szeged index has been employed for the purpose. We have shown that the cluster properties such as binding energy, static dipole polarizability and chemical hardness can be modeled by different topological indices. Moreover, the topological indices were found to be useful tools to approach the bulk limit of zinc sulfide properties from finite size clusters.

• 出版日期2011-2-8