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Thermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal

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dc.contributor.authorDolina, E. S.
dc.contributor.authorKulyamin, P. A.
dc.contributor.authorGrekova, A. A.
dc.contributor.authorMaslov, M. M.
dc.contributor.authorKatin, K. P.
dc.contributor.authorДолина, Екатерина Сергеевна
dc.contributor.authorКулямин, Павел Андреевич
dc.contributor.authorМаслов, Михаил Михайлович
dc.contributor.authorКатин, Константин Петрович
dc.date.accessioned2024-12-28T09:24:16Z
dc.date.available2024-12-28T09:24:16Z
dc.date.issued2023
dc.description.abstractWe report the geometry, kinetic energy, and some optical properties of the 6,6,12-graphyne-based systems. We obtained the values of their binding energies and structural characteristics such as bond lengths and valence angles. Moreover, using nonorthogonal tight-binding molecular dynamics, we carried out a comparative analysis of the thermal stability of 6,6,12-graphyne-based isolated fragments (oligomer) and two-dimensional crystals constructed on its basis in a wide temperature range from 2500 to 4000 K. We found the temperature dependence of the lifetime for the finite graphyne-based oligomer as well as for the 6,6,12-graphyne crystal using a numerical experiment. From these temperature dependencies, we obtained the activation energies and frequency factors in the Arrhenius equation that determine the thermal stability of the considered systems. The calculated activation energies are fairly high: 1.64 eV for the 6,6,12-graphyne-based oligomer and 2.79 eV for the crystal. It was confirmed that the thermal stability of the 6,6,12-graphyne crystal concedes only to traditional graphene. At the same time, it is more stable than graphene derivatives such as graphane and graphone. In addition, we present data on the Raman and IR spectra of the 6,6,12-graphyne, which will help distinguish it from the other carbon low-dimensional allotropes in the experiment.
dc.identifier.citationThermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal / Dolina, E. S. [et al.] // Materials. - 2023. - 16. - № 5. - 10.3390/ma16051964
dc.identifier.doi10.3390/ma16051964
dc.identifier.urihttps://www.doi.org/10.3390/ma16051964
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85149872881&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000947739100001
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/30024
dc.relation.ispartofMaterials
dc.subjectGraphyne
dc.subjectThermal stability
dc.subjectOligomer
dc.subjectTwo-Dimensional Materials
dc.subjectGraphane
dc.titleThermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue5
oaire.citation.volume16
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