Formation of the quasi-planar B₅₆ boron cluster: topological path from B₁₂ and disk aromaticity

Abstract

Formation and stability of the B56 boron cluster were investigated using a topological approach and the disk aromaticity model. An extensive global energy minimum search for the B56 system which...

A topological path to the formation of a quasi-planar B70 boron cluster and its dianion

“…Finally, the leapfrog algorithm is a topology-based algorithm that has been utilized for carbon and boron cluster structure prediction [38][39][40][53][54][55] In a leapfrog search, a structure generation is processed via three operations: first a dual operation, namely a capping and an omni-capping 38 on an initial guess structure. The guess structure is first subjected to the dual operation which swaps faces and vertices followed by perpendicular rotation at each edge of the parent geometry.…”

“…1, containing two hexagonal holes, was finally identified as its global energy minimum. 40 This B 56 structure again arises from a topological leapfrog path from a B 12 form, and its stability is also attributed to the strong stabilizing effect of the disk aromaticity. Overall, it appears that the geometry of a boron cluster, at least for the (quasi)-planar forms, can be predicted from that of a smaller size by applying a topological path.…”

“…1, containing two hexagonal holes, was finally identified as its global energy minimum. 40 This B 56 structure again arises from a topological leapfrog path from a B 12 form, and its stability is also attributed to the strong stabilizing effect of the disk aromaticity.…”