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

Machacek, Jan and Frances-Monerris, Antonio and Karmodak, Naiwrit and Roca-Sanjuan, Daniel and Fanfrlik, Jindrich and Londesborough, Michael G S and Hnyk, Drahommir and Jemmis, Eluvathingal D (2019) A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters. In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (24). pp. 12916-12923.

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Abstract

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.

Item Type:	Journal Article
Publication:	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publisher:	ROYAL SOC CHEMISTRY
Additional Information:	copyright for this article belongs to ROYAL SOC CHEMISTRY
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	14 Aug 2019 10:26
Last Modified:	14 Aug 2019 10:26
URI:	http://eprints.iisc.ac.in/id/eprint/63180

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