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Kinetic stability of nitrogen cubane inside the fullerene cage: Molecular dynamics study

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dc.contributor.authorGimaldinova, M. A.
dc.contributor.authorKatin, K. P.
dc.contributor.authorGrishakov, K. S.
dc.contributor.authorMaslov, M. M.
dc.contributor.authorГимальдинова, Маргарита Александровна
dc.contributor.authorКатин, Константин Петрович
dc.contributor.authorГришаков, Константин Сергеевич
dc.contributor.authorМаслов, Михаил Михайлович
dc.date.accessioned2024-11-25T15:15:32Z
dc.date.available2024-11-25T15:15:32Z
dc.date.issued2020
dc.description.abstractUsing tight-binding molecular dynamics simulations, we study kinetic stability of the nitrogen cubane inside the fullerene carbon cage. The main identified mechanism of N-8 decomposition is the N-N bond breaking with the further rapid "splitting" into the N-2 molecules that can form the strong covalent bonds with the inner surface of the fullerene cage. It is found that the fullerene cage significantly increases the stability of the N-8 cube, but its lifetime at room temperature is insufficient to observe the endohedral complex N-8@C-60 without the use of extreme temperature conditions. It can be synthesized and investigated only at cryogenic temperatures.
dc.identifier.citationKinetic stability of nitrogen cubane inside the fullerene cage: Molecular dynamics study / Gimaldinova, MA [et al.] // Fullerenes Nanotubes and Carbon Nanostructures. - 2020. - 10.1080/1536383X.2019.1708730
dc.identifier.doi10.1080/1536383X.2019.1708730
dc.identifier.urihttps://www.doi.org/10.1080/1536383X.2019.1708730
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85077886511&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000504609000001
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/20108
dc.relation.ispartofFullerenes Nanotubes and Carbon Nanostructures
dc.titleKinetic stability of nitrogen cubane inside the fullerene cage: Molecular dynamics study
dc.typeArticle
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