Starting a subnanoscale tank tread: dynamic fluxionality of boron-based B₁₀Ca alloy cluster.

ABSTRACT: Alloying an elongated B₁₀ cluster with Ca is shown to give rise to a dynamically fluxional B₁₀Ca cluster, the latter behaving like a tank tread at the subnanoscale. Computer global search identifies the B₁₀Ca C ₂ (¹A) global-minimum structure, which is chiral in nature and retains the quasi-planar moiety of bare B₁₀ cluster with Ca capped at one side, forming a half-sandwich. The rotation barrier of B₁₀Ca cluster is reduced with respect to B₁₀ by one order of magnitude, down to 1 kcal mol^-1 at the PBE0/6-311+G* level, which demonstrates structural fluxionality at 600 K and beyond via molecular dynamics simulations. Structurewise, the Ca alloying in B₁₀Ca cluster gener

SUBMITTER: Wang YJ 

PROVIDER: S-EPMC9473234 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature