Theoretical investigation on anti-sandwich beryllium-boron clusters Be2B (m = 1–3): Fluxionality and multi-aromaticity

Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures

“…In addition, they have a small covalent radius of 0.8–1.01 Å [ 3 , 4 ], a high ionization energy (344.2 kJ/mol) [ 3 ], and an affinity for oxygen atoms, which is the basis of borates [ 3 , 5 ]. Boron atoms’ electron deficiency gives rise to a vast number of allotropic forms and uncommon geometries [ 2 , 6 , 7 ], such as nanotubes [ 8 , 9 ], borospherenes [ 10 ], borophene [ 7 ], cages [ 9 , 11 ], planar [ 12 ], quasi planar [ 13 ], rings [ 14 , 15 ], chiral [ 13 , 16 , 17 , 18 , 19 , 20 ], boron-based helix clusters [ 16 , 21 ], and fluxional boron clusters [ 2 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 ], which have recently attracted the interest of experimental and theoretical researchers.…”

“…Beryllium-doped boron clusters exhibit remarkable properties such as fluxionality [ 7 , 21 , 31 , 53 , 54 , 55 ] and aromaticity [ 21 , 56 ], as well as characteristics similar to borophene [ 57 ]. Previous theoretical studies have shown that the boron fullerenes B 60 and B 80 can be stabilized by surrounding the boron clusters with beryllium atoms [ 58 , 59 ], which effectively compensates for boron electronic deficiency [ 59 ].…”

Boltzmann Populations of the Fluxional Be6B11− and Chiral Be4B8 Clusters at Finite Temperatures Computed by DFT and Statistical Thermodynamics

“…The potential of boron atoms to form stable molecular networks [17] lies in the fact that they have three valence electrons and four available orbitals, which implies they are electron-deficient. Boron electron deficiency gives origin to a vast number of allotropic forms and uncommon geometries [6,16] such as nanotubes [13,18], borospherenes [19], borophene [16], cages [13,20], planar [21], quasi planar [22], rings [23,24], chiral [22,[25][26][27][28], boron-based helix clusters [25,29], and fluxional boron clusters [10,[29][30][31][32] that have recently attracted the interest of experimental and theoretical researchers. Aromaticity, antiaromaticity, and conflicting aromaticity dominate the chemical bonding in boron-based clusters [25,[33][34][35].…”

“…So far, doping a boron cluster with non-metals [40] dramatically affects its structure, stability, and reactivity, like shut-down the fluxionality of the boron-doped anion B 19 . In contrast, doping a boron cluster with metals [7,9,24,[41][42][43] like beryllium-doped boron clusters, exhibit remarkable properties such as fluxionality [16,29,32,[44][45][46], aromaticity [29,47], and characteristics similar to borophene [1]. Furthermore, previous theoretical studies showed that the boron fullerenes B 60 and B 80 can be stabilized by surrounding the boron clusters with beryllium atoms [48,49], which effectively compensates for boron electronic deficiency [49].…”

Ground and Electronically Excited States of Main-Group-Metal-Doped B20 Double Rings

“…For example, metals bind with boron in various ways, producing drum-, wheel-, and half-sandwich-type structures. ,− Furthermore, metal doping can be used to improve or alter the properties of boron systems . Studies on Be n B m are dominant among the available reports on main-group-metal-doped boron systems. − Several Li-doped boron systems are also reported in the literature. − The structural patterns of boron clusters change drastically with the number of doping Li atoms; that is, Li n B 12 favor quasiplanar, tubular, and cage-like structures for n = 1, 2, and 3, respectively . Interestingly, Li 2 B 12 is the smallest double-ring tubular-shaped system reported for boron clusters .…”