Li8 Si8 , Li10 Si9 , and Li12 Si10 : Assemblies of Lithium-Silicon Aromatic Units

Abstract

We report the global minima structures of Li₈ Si₈ , Li₁₀ Si₉ , and Li₁₂ Si₁₀ systems, in which silicon moieties maintain structural and chemical bonding characteristics similar to those of their building blocks: the aromatic clusters T_d -Li₄ Si₄ and C_2v -Li₆ Si₅ . Electron counting rules, chemical bonding analysis, and magnetic response properties verify the silicon unit's aromaticity persistence. This study demonstrates the feasibility of assembling silicon-based nanostructures from aromatics clusters as building blocks.

Keywords: ab-initio computations; aromaticity; cluster's assembled nanostructures; global minima structures; silicon-lithium aromatic clusters.