Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577831 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
We report the results of a density functional study of the encapsulation of halide anions into the dodecahedral cage of the perhydrogenated silicon fullerene Si20H20. The HOMO-LUMO energy gap of the endohedral complexes Xâ@Si20H20 (XÂ =Â F, Cl, Br, I) is only â¼0.5Â eV larger than that computed for the empty fullerene. The amount of charge that is being transferred from the encapsulated anion to the fullerene increases from Fâ (â¼10%) to Iâ (>70%). Only the encapsulation of Brâ does not alter the cage thus indicating that this spherical anion might be employed in the anion-templated synthesis of the elusive Si20H20 cluster.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Fabio Pichierri, Vijay Kumar, Yoshiyuki Kawazoe,