6533b7d0fe1ef96bd125a18d
RESEARCH PRODUCT
A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters
Antonio Francés-monerrisDrahommír HnykJan MacháčekMichael G. S. LondesboroughEluvathingal D. JemmisJindřich FanfrlíkDaniel Roca-sanjuánNaiwrit Karmodaksubject
Materials sciencebusiness.industryDopingCluster chemistryGeneral Physics and Astronomy02 engineering and technologyBorane010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical scienceschemistry.chemical_compoundSemiconductorchemistryChemical physicsDecaboraneStructural isomerMoleculeDensity functional theoryPhysical and Theoretical Chemistry0210 nano-technologybusinessdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-01-01 | Physical Chemistry Chemical Physics |