Structures and energies of the lithiated silanes

Abstract

Preliminary ab initio calculations for the entire series of lithiated silanes SiH_{4 –n}Li_n are reported. Tetrahedral and planar structures of these species are fully optimized and the resulting tetrahedral–planar energy differences are estimated and compared with those of the lithiated methanes. Basis set effects on the calculated structures of lithiated silanes are discussed. In addition performance of the semiempirical MNDO method in the case of the silicon–lithium systems considered is assessed.