Size and electric dipole (hyper)polarizability in small cadmium sulfide clusters: An ab initio study on (CdS)(n), n=1, 2, and 4

作者：Maroulis G^*; Pouchan C

来源：Journal of Physical Chemistry B, 2003, 107(39): 10683-10686.

DOI：10.1021/jp027082t

We report conventional ab initio and B3LYP/DFT calculations for the static electric (hyper)polarizability of small CdS clusters. Our results indicate a strong reduction of the (per atom) mean dipole polarizability with size, supporting the recent LDA findings by Troparevsky and Chelicowsky [J. Chem. Phys. 2001, 114, 943]. The same trend is observed for the second dipole hyperpolarizability. The computational complexity of the determination of the electric properties varies considerably with cluster size. B3LYP and conventional ab initio values are not in good agreement for the monomer but the gap is drastically reduced for the dimer and the tetramer.

• 出版日期2003-10-2