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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00506108" target="_blank" >RIV/61388963:_____/19:00506108 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388980:_____/19:00506108

Výsledek na webu

<a href="https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP02371B#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP02371B#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c9cp02371b" target="_blank" >10.1039/c9cp02371b</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

21

Číslo periodika v rámci svazku

24

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

12916-12923

Kód UT WoS článku

000472214000015

EID výsledku v databázi Scopus

2-s2.0-85067987548