Structures and optical absorptions of PbSe clusters from ab initio calculations.

@article{Zeng2013StructuresAO,
  title={Structures and optical absorptions of PbSe clusters from ab initio calculations.},
  author={Qun Zeng and Jing Shi and Gang Jiang and Mingli Yang and Fan Wang and Jun Chen},
  journal={The Journal of chemical physics},
  year={2013},
  volume={139 9},
  pages={094305}
}
Based on the low-lying structures of (PbSe)n (n = 1-10) clusters identified with a first-principles molecular dynamics approach, two growth patterns with distinct structure and energy evolutions were predicted for the even-n and odd-n clusters, respectively. Moreover, the clusters favor a simple cubic and bulk-like growth pattern, unlike the extensively studied II-VI clusters whose structural diversity has been well established. The overlap between 6p of Pb and 4p of Se makes not only the… CONTINUE READING