A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters

0506108 - ÚACH 2020 RIV GB eng J - Článek v odborném periodiku
Macháček, Jan - Frances-Monerris, A. - Karmodak, N. - Roca-Sanjuan, D. - Fanfrlík, Jindřich - Londesborough, Michael Geoffrey Stephen - Hnyk, Drahomír - Jemmis, E. D.
A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters.
Physical Chemistry Chemical Physics. Roč. 21, č. 24 (2019), s. 12916-12923. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR(CZ) GA17-08045S; GA ČR(CZ) GA18-20286S
Institucionální podpora: RVO:61388980 ; RVO:61388963
Klíčová slova: nido-macropolyhedral boranes * synthetic route * metallaboranes
Obor OECD: Inorganic and nuclear chemistry; Physical chemistry (UOCHB-X)
Impakt faktor: 3.430, rok: 2019
Způsob publikování: Omezený přístup
https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP02371B#!divAbstract

Decaborane(14), nido-B10H14, is the major commercially available molecular building block in boron cluster chemistry. The condensation of two such {nido-B-10} blocks gives the known isomers of B18H22 a molecule used in the fabrication of p-type semiconductors and capable of blue laser emission. Here, we computationally determine the structures and thermodynamic stabilities of 20 possible B26H30 regioisomers constructed from the fusion of three {nido-B-10} blocks with the three subclusters conjoined by two-boron atom shared edges. In addition, density functional theory, time-dependent (TD)-DFT and multiconfigurational CASPT2 methods have been used to model and investigate the physical and photophysical properties of the three most stable of these isomers. Our findings predict these isomers to be potentially useful materials for the semiconductor industry, as high boron-content doping agents, and in the fabrication of new optical materials.
Trvalý link: http://hdl.handle.net/11104/0297373


Vědecká data: RSC publishing