Electronic structure of small icosahedral silicon clusters

• 摘要：

  The electronic structure of small icosahedral (Ih) silicon clusters has been studied using the discrete variational method within the local density functional theory. The Ih Si13 cluster is not a closed-shell structure, in contrast to the predictions of empirical calculations. The Si13²⁺ cluster is found to be stable, with an exceptionally large LUMO-HOMO gap.

• 作者：

  Gu Bing-Lin;Li Zhi-Qiang;Zhu Jia-Lin

• 刊名：

  Journal of Physics Condensed Matter

• 在线出版时间：

  1993