The silicon doped B10Si2 and isovalent boron clusters: Quasi-degenerate 2D and 3D isomers and electron model for rectangular cuboid

Abstract

The DFT/PBE functional and coupled-cluster theory CCSD(T) computations were used to explore properties of the isovalent B₁₂H₂, B₁₁SiH and B₁₀Si₂ clusters. Diverse approaches for analysing quasi-degenerate isomers pointed out that while the ribbon-like isomer achieves aromaticity, its spatial effects diminish it with increasing ribbon size. Doping of two H atoms into B₁₂ does not reduce the σ aromaticity of B₁₂H₁₂. Remarkably, the lowest-lying isomer of B₁₀Si₂ exhibits a novel 3D structure whose shape and electrons can be simulated by a rectangular cuboid. The spectrum of the whole set of valence electron of this 3D B₁₀Si₂ was elucidated by this model.