Electronic structure of small icosahedral silicon clusters
Bing-lin Gu; Zhi-qiang Li; Jia-lin Zhu; Bing-lin Gu; CCAST World Lab., Beijing, China; Zhi-qiang Li; CCAST World Lab., Beijing, China; Jia-lin Zhu; CCAST World Lab., Beijing, China
Журнал:
Journal of Physics: Condensed Matter
Дата:
1993-07-26
Аннотация:
The electronic structure of small icosahedral (I<sub>h</sub>) silicon clusters has been studied using the discrete variational method within the local density functional theory. The I<sub>h</sub> Si<sub>13</sub> cluster is not a closed-shell structure, in contrast to the predictions of empirical calculations. The Si<sub>13</sub><sup>2+</sup> cluster is found to be stable, with an exceptionally large LUMO-HOMO gap.
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