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A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters
- 1.0506108 - ÚACH 2020 RIV GB eng J - Journal Article
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
R&D Projects: GA ČR(CZ) GA17-08045S; GA ČR(CZ) GA18-20286S
Institutional support: RVO:61388980 ; RVO:61388963
Keywords : nido-macropolyhedral boranes * synthetic route * metallaboranes
OECD category: Inorganic and nuclear chemistry; Physical chemistry (UOCHB-X)
Impact factor: 3.430, year: 2019
Method of publishing: Limited access
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.
Permanent Link: http://hdl.handle.net/11104/0297373
Research data: RSC publishing
Number of the records: 1