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Low pressure metastable single-bonded solid nitrogen phases

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dc.contributor.authorGrishakov, K. S.
dc.contributor.authorDegtyarenko, N. N.
dc.contributor.authorГришаков, Константин Сергеевич
dc.contributor.authorДегтяренко, Николай Николаевич
dc.date.accessioned2024-12-26T10:05:59Z
dc.date.available2024-12-26T10:05:59Z
dc.date.issued2022
dc.description.abstractWithin the framework of the density functional theory, the possibility of the formation of single-bonded solid atomic nitrogen phases as a result of adiabatic compression of molecular and cluster nitrogen structures at zero temperature has been studied. It has been demonstrated that nitrogen clusters N-8(C-2v)-B, which are theoretically predicted as one of the promising candidates for high energy density materials, can transform under compression into a solid atomic phase with crystal lattice symmetry P2(1). The P2(1) phase is dynamically stable under decompression to zero pressure. It is shown that the epsilon-N-2 molecular phase transforms under compression into a solid atomic phase with R3c symmetry, and retains a vibrationally stable crystal structure when the pressure is reduced to 30 GPa, transforming into a stable cluster form at lower pressures. The atoms in the P2(1) and R3c solid atomic phases are linked by single bonds; therefore, these structures can store a large amount of energy approximate to 1.4 eV per atom. A detailed comparison of the properties of new P2(1) and R3c solid atomic phases with other nitrogen crystal structures that are dynamically stable at low pressures has been carried out.
dc.identifier.citationGrishakov, K. S. Low pressure metastable single-bonded solid nitrogen phases / Grishakov, KS, Degtyarenko, NN // Physical Chemistry Chemical Physics. - 2022. - 10.1039/d2cp00620k
dc.identifier.doi10.1039/d2cp00620k
dc.identifier.urihttps://www.doi.org/10.1039/d2cp00620k
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85128145494&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000772561400001
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/28892
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.titleLow pressure metastable single-bonded solid nitrogen phases
dc.typeArticle
dspace.entity.typePublication
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