Temperature effects on the friction-like mode of graphite

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dc.contributor.authorMenéndez, Cesar
dc.contributor.authorLobato Fernández, Álvaro
dc.contributor.authorGarcía Baonza, Valentín
dc.contributor.authorRecio, José Manuel
dc.date.accessioned2024-01-11T09:10:43Z
dc.date.available2024-01-11T09:10:43Z
dc.date.issued2017
dc.description.abstractSince the anharmonicity of the vibrational mode related to the relative rigid motion of graphene layers plays a decisive role in the friction behavior of graphite, a quantitative account of the temperature dependence of the frequency of this E2G(1) mode is worth to be investigated. Starting with the solution of the Morse quantum-mechanical oscillator, a relationship between the populated averaged vibrational quantum number and temperature is proposed. This expression is applied to our previous computed Morse fittings describing the anharmonic potential of this mode (Menéndez et al. in Phys Rev B 93:144112-1–144112-9, 2016) with the aim at providing the available vibrational energy at different pressures and temperatures. We show that the average vibrational quantum number decreases under pressure but the available vibrational energy is almost independent on pressure at a given temperature. As a result, the calculated temperature coefficient shows that inter-layer friction in graphite lowers as temperature increases with a similar trend regardless the pressure applied.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipPrincipado de Asturias
dc.description.sponsorshipMinisterio de Economía y Competitividad (España)
dc.description.statuspub
dc.identifier.citationMenéndez, C., Lobato, A., Baonza, V.G. et al. Temperature effects on the friction-like mode of graphite. Theor Chem Acc 136, 40 (2017). https://doi.org/10.1007/s00214-017-2072-4
dc.identifier.doi10.1007/s00214-017-2072-4
dc.identifier.essn1432-2234
dc.identifier.issn1432-881X
dc.identifier.officialurlhttps://doi.org/10.1007/s00214-017-2072-4
dc.identifier.urihttps://hdl.handle.net/20.500.14352/92430
dc.issue.number40
dc.journal.titleTheoretical Chemical Accounts
dc.language.isoeng
dc.publisherSpringer
dc.relation.projectIDinfo:eu-repo/grantAgreement/MINECO//CTQ2015-67755-C2-1-R/ES/MECANOQUIMICA EN CONDICIONES CONTROLADAS DE PRESION: APLICACIONES EN MATERIALES AVANZADOS Y NANOTECNOLOGIA/
dc.relation.projectIDinfo:eu-repo/grantAgreement/MINECO//CTQ2015-67755-C2-2-R/ES/MECANOQUIMICA EN CONDICIONES CONTROLADAS DE PRESION: APLICACIONES EN MATERIALES AVANZADOS Y NANOTECNOLOGIA/
dc.relation.projectIDinfo:eu-repo/grantAgreement/MINECO//MAT2015-71070-REDC/ES/MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM/
dc.relation.projectIDinfo:eu-repo/grantAgreement/Gobierno del Principado de Asturias//GRUPIN14-049/ES/QUÍMICA TEÓRICA Y COMPUTACIONAL/
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.ucmQuímica física (Química)
dc.subject.unesco2307 Química Física
dc.titleTemperature effects on the friction-like mode of graphite
dc.typejournal article
dc.type.hasVersionAM
dc.volume.number136
dspace.entity.typePublication
relation.isAuthorOfPublication64eee527-573c-426e-b543-11d4c938309e
relation.isAuthorOfPublication73d18024-91cf-4d78-8f32-ad7b08310be1
relation.isAuthorOfPublication.latestForDiscovery64eee527-573c-426e-b543-11d4c938309e
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