A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters
| Autor: | Antonio Francés-Monerris, Drahommír Hnyk, Jan Macháček, Michael G. S. Londesborough, Eluvathingal D. Jemmis, Jindřich Fanfrlík, Daniel Roca-Sanjuán, Naiwrit Karmodak |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
business.industry Doping Cluster chemistry General Physics and Astronomy 02 engineering and technology Borane 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Semiconductor chemistry Chemical physics Decaborane Structural isomer Molecule Density functional theory Physical and Theoretical Chemistry 0210 nano-technology business |
| Zdroj: | Physical Chemistry Chemical Physics. 21:12916-12923 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c9cp02371b |
| Popis: | Decaborane(14), nido-B10H14, is the major commercially available molecular building block in boron cluster chemistry. The condensation of two such {nido-B10} 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-B10} 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. |
| Databáze: | OpenAIRE |
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