We report the global minima structures of Li8Si8, Li10Si9, and Li12Si10 systems, in which silicon moieties maintain structural and chemical bonding characteristics similar to those of their building blocks: the aromatic clusters Td−Li4Si4 and C2v−Li6Si5. 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.
- ab-initio computations
- cluster's assembled nanostructures
- global minima structures
- silicon-lithium aromatic clusters
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry