| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395151 | Computational and Theoretical Chemistry | 2011 | 6 Pages |
Abstract
⺠We investigate the relative stability of Si8H8-nLin (n=0,8) using density functional theory. ⺠In Si8H8, replacement of hydrogen by lithium lowers the BE, HOMO-LUMO gaps and hardness. ⺠Si8HmLip is found to be more stable than Si8LimHp with m+p=8. ⺠With Si-Li terminal bondings, Si8HmLip and Si8LimHp are structurally analogous to each other. ⺠Bridge bondings of Li in Si8Li8 distorts the cluster from Oh symmetry, where as terminal Si-Li bonding restores Oh symmetry same as in Si8H8 and C8H8.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Sridhar Sahu,