Formation of the quasi-planar B₅₀boron cluster: topological path from B₁₀and disk aromaticity

Abstract

The lowest-lying isomer of the B50 boron cluster is confirmed to have a quasi-planar shape with two hexagonal holes. This cluster is derived from a topological (leapfrog) path from B10 and its high thermodynamical stability is due to a disk aromaticity.

Selective capture of CO2 over N2 and CH4: B clusters and their size effects

“…A number of recent theoretical studies have revealed potentially interesting chemisorption properties of CO 2 on Boron-based clusters and related model solid surfaces [9][10][11][12][14][15][16]. Small Boron clusters, containing 13 or less atoms, have been shown both experimentally and theoretically to be planar or quasiplanar [17][18][19][20], while a number of medium size clusters (up to ∼ 40 atoms) are also expected to occur in planar-type structures on the basis of available experimental and/or theoretical studies [21][22][23][24][25]. Most of these clusters were produced using laser vaporization of a disk target [17,[21][22][23][24], and their corresponding photoemission [17,21,22,24] and infrared absorption spectra [23] were obtained.…”

Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16− cluster motif for metallo-borophene

“…Molecular geometric configuration and attributes of pure 1–3 and doped boron clusters 4–9 have drawn much attention in recent years. The use of boron clusters as subunits in novel bioactive architectures with potential use as drugs is of primary importance 10 .…”

Structure, stability and bonding of the leapfrogB240,±1,±2

“…The initial geometries of leapfrog B 24 clusters are built from a square and a rhombus following the scheme described for the making of B 50 by Pham et al [ 27 ] In this generating scheme, the omnicaping operation ( O ) adds an atom on the center of a square or rhombus, which is followed by a dual operation ( D ) that transforms face into vertex and vertex into hexagonal faces. Then, the resulting structure is reorganized by the action of a new operator consisting in the capping of new hexagons ( C ) and by an edge correction operation that tends to add one atom on each corner ( E ) in order to avoid empty space at the periphery.…”

“…The initial geometries of leapfrog B 24 clusters are built from a square and a rhombus following the scheme described for the making of B 50 by Pham et al [27] In this generating scheme, the omnicaping operation (O) adds an atom on the center of a square or rhombus, which is followed by a dual operation (D) that transforms face into vertex and vertex into hexagonal faces. Then, the resulting structure is The geometries of all B 24 clusters investigated in the present study are optimized using the M06-2X [34] and PBE [35] functionals with the 6- ) structures.…”

“…Identifying stable isomers and understanding the chemical bonding, giving rise to the rich structural variety of these clusters, is a real challenge for both theoreticians and experimentalists alike. In our recent study on the ring current in B 50 , we reported a generic scheme based on leapfrog principle [ 27 ] that may be used to build a family of leapfrog boron clusters, in particular the leapfrog B 24 . The valence bonds in elongated and planar boron disks were investigated in detail by Arvanitidis et al [ 28 ] and Patouossa et al [ 29 ] Moreover, it has been demonstrated that π molecular orbitals (MOs) in the elongated and disk‐like boron clusters follow the models of an electron confined to a rectangular box and a disk, respectively.…”