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The effects of doping on the electronic characteristics and adsorption behavior of silicon polyprismanes

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dc.contributor.authorMaslov, M.
dc.contributor.authorGrishakov, K.
dc.contributor.authorKatin, K.
dc.contributor.authorГришаков, Константин Сергеевич
dc.contributor.authorКатин, Константин Петрович
dc.date.accessioned2024-11-26T14:30:30Z
dc.date.available2024-11-26T14:30:30Z
dc.date.issued2020
dc.description.abstract© 2020 by the authors.Quantum-chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped with boron and carbon retained their metallicity predicted earlier. It was shown that the doping of polyprismanes made them more thermodynamically stable. For the silicon prismanes doped with boron or carbon, hydrogen adsorption was found to be energetically favorable. In the case of boron-doped prismanes, adsorption on the boron impurity was much more advantageous than on the neighboring silicon nodes. For the carbon doping, the adsorption energy of polyprismane with a small diameter weakly depended on the position of the hydrogen atom near the impurity center. However, for the C-doped polyprismanes with a larger diameter, the hydrogen adsorption on the silicon atom belonging to the ring with impurity is more energetically favorable than the adsorption on the silicon atom fromthe adjacent ring.
dc.identifier.citationMaslov, M. The effects of doping on the electronic characteristics and adsorption behavior of silicon polyprismanes / Maslov, M., Grishakov, K., Katin, K. // Computation. - 2020. - 8. - № 2. - 10.3390/COMPUTATION8020025
dc.identifier.doi10.3390/COMPUTATION8020025
dc.identifier.urihttps://www.doi.org/10.3390/COMPUTATION8020025
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85087090407&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000551199500038
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/21969
dc.relation.ispartofComputation
dc.titleThe effects of doping on the electronic characteristics and adsorption behavior of silicon polyprismanes
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue2
oaire.citation.volume8
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