Abstract
In this computational study we investigated superalkali species with the formula SiLin (n = 1–6) and the mixed silyl species containing both H and Li, SiHLi, SiHLi2, SiH2Li, SiHLi3, SiH2Li2, SiH3Li, SiHLi4, SiH2Li3, SiH3Li2, SiH4Li, SiHLi5, SiH2Li4, SiH3Li3, SiH4Li2, and SiH5Li. The CBS-QB3 composite model was employed to obtain optimized geometries and energetics. We found that these clusters increase in stability from SiLi to SiLi4, but decrease in stability from SiLi4 to SiLi6. Our findings also show that these clusters exhibit stronger superalkali properties when increasing the amount of substituted lithium.
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