Stabilization of non-typical forms of boron clusters by beryllium doping

Gribanova, T. N.; Minyaev, R. M.

doi:10.1016/j.chemphys.2019.02.008

Cited by 9 publications

(6 citation statements)

References 84 publications

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“…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 ]. These effects make beryllium-doped boron clusters interesting research objects.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, entropic contributions to the total energy are neglected, even though functional materials work at finite temperatures. In the present study, the probability of the occurrence of one particular Be4B8 isomer at temperature T is estimated by employing Gibbs free energy computed within the framework of quantum statistical mechanics and nanothermodynamics. To identify a list of all possible low-energy chiral and achiral structures, an exhaustive and efficient exploration of the potential/free energy surfaces is carried out using a multi-level multistep global genetic algorithm search coupled with DFT. In addition, we discuss the energetic ordering of structures computed at the DFT level against single-point energy calculations at the CCSD(T) level of theory. The total VCD/IR spectra as a function of temperature are computed using each isomer’s probability of occurrence in a Boltzmann-weighted superposition of each isomer’s spectrum. Additionally, we present chemical bonding analysis using the adaptive natural density partitioning method in the chiral putative global minimum. The transition state structures and the enantiomer–enantiomer and enantiomer–achiral activation energies as a function of temperature evidence that a change from an endergonic to an exergonic type of reaction occurs at a temperature of 739 K.

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Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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“…153 As a side note, we should mention the existence of reports on stabilized boron fullerenes mimicking carbon fullerenes. 206 However, in those cases, the doping is done with a considerable amount of Be atoms and is beyond the scope of this review.…”

Section: Introductionmentioning

confidence: 99%

Structural transformations in boron clusters induced by metal doping

Pan

Merino

2022

Chem. Soc. Rev.

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“…3 Due to the special properties of boron, boron clusters have aroused widespread interest. [4][5][6][7][8][9] Different boron clusters show diverse structures (planar, quasiplanar, tubular, bowl-shaped, fullerene-shaped, etc.). [10][11][12][13] In the past few decades, various boron clusters have been studied by theoretical calculations and photoelectron spectroscopy (PES).…”

Section: Introductionmentioning

confidence: 99%