A ternary Li₃B₇Si₃ cluster: when reduced electron delocalization enhances thermodynamic stability.

ABSTRACT: The stability and electronic structure of B₇Si₃ ^q (q = +, 0, -, 2- and 3-), Li₃B₇Si₃ and Li₃B₁₀H₃ clusters have been investigated through a comprehensive isomer search, with a focus on the perfect triangular planar isomer T⁺ of B₇Si₃ ⁺. Despite its double aromaticity, this form is thermodynamically unstable. Two strategies for the stabilization of the triangular form are proposed: (i) sequential addition of σ electrons and (ii) incorporation of Li atoms to reduce excessive negative charge. The former reveals that the addition of up to four electrons gradually improves its stability, with T^2- being the most favourable isomer

SUBMITTER: Duong LV 

PROVIDER: S-EPMC12441677 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature