Publication:
Ab initio modeling of dynamic stability of silicon prismanes

Дата
2020
Авторы
Gimaldinova, M. A.
Kochaev, A. I.
Maslov, M. M.
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Научные группы
Организационные подразделения
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Институт нанотехнологий в электронике, спинтронике и фотонике
Институт ИНТЭЛ занимается научной деятельностью и подготовкой специалистов в области исследования физических принципов, проектирования и разработки технологий создания компонентной базы электроники гражданского и специального назначения, а также построения современных приборов на её основе. ​Наша основная цель – это создание и развитие научно-образовательного центра мирового уровня в области наноструктурных материалов и устройств электроники, спинтроники, фотоники, а также создание эффективной инновационной среды в области СВЧ-электронной и радиационно-стойкой компонентной базы, источников ТГц излучения, ионно-кластерных технологий материалов.​
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Аннотация
We present the results of a study on the dynamic stability of silabiprismanes by means of the density functional theory. Silabiprismanes present an elementary case of a particular type of silicon nanotubes with an extremely small cross-section, constructed from dehydrogenated molecules of cyclosilanes (silicon rings). Unlike higher polysilaprismanes, they are formed by only three silicon rings and described by the chemical formula (Si-n)(3) H-2n. In the presented study, we limited ourselves to the cases n = 5 divided by 7. We focused on a detailed review of the mechanisms of isomerization and decomposition. Configurations of the corresponding transition states were determined, and the kinetic parameters in the Arrhenius law (activation energy and frequency factor) were evaluated. Silabiprismanes are found to be much more stable compounds than their carbon analogous. Their lifetimes at room temperature achieve hundreds of seconds, but at 200 K, their stability increases significantly. Thus, their lifetimes are sufficiently high for the identifying and studying of silicon biprismanes, but not for their industrial applications. Therefore, unsubstituted silabiprismanes require lower temperatures of operation, and their applicability is restricted. Although the general pyrolysis path is the same for all considered cages, its features strongly and non-monotonically depend on n. It is confirmed that the hexagonal and heptagonal silabiprismanes are much more stable than the pentagonal one. We obtained the absence of a direct correlation between the thermodynamic and kinetic stabilities of the silicon cages under consideration.
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Gimaldinova, M. A. Ab initio modeling of dynamic stability of silicon prismanes / Gimaldinova, MA, Kochaev, AI, Maslov, MM // Letters on Materials. - 2020. - 10. - № 3. - P. 283-287. - 10.22226/2410-3535-2020-3-283-287
URI
https://www.doi.org/10.22226/2410-3535-2020-3-283-287
 https://www.scopus.com/record/display.uri?eid=2-s2.0-85090515858&origin=resultslist
 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000562282200009
 https://openrepository.mephi.ru/handle/123456789/22260
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