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dc.contributor.authorCarbonell Coronado, Carmen
dc.contributor.authorDe Soto Borrera, Feliciano Carlos
dc.contributor.authorCazorla Silva, Claudio
dc.contributor.authorBoronat Medico, Jordi
dc.contributor.authorGordillo Bargueño, Maria Carmen
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2013-07-05T17:35:07Z
dc.date.available2014-07-01T02:17:20Z
dc.date.created2013-06
dc.date.issued2013-06
dc.identifier.citationCarbonell-Coronado, C. [et al.]. H-2 physisorbed on graphane. "Journal of low temperature physics", Juny 2013, vol. 171, núm. 5-6, p. 619-625.
dc.identifier.issn0022-2291
dc.identifier.urihttp://hdl.handle.net/2117/19841
dc.description.abstractWe study the zero-temperature phase diagrams of H2 adsorbed on the three structures predicted for graphane (chair, boat and washboard graphane), using a diffusion Monte Carlo technique. Graphane is the hydrogenated version of graphene, in which each carbon atom changes its hybridization to sp3 and forms a covalent bond with a hydrogen atom. Our results show that the ground state of H2 adsorbed on all three types of graphane is a 3 √ ×3 √ solid, similar to the structures found both for H2 and D2 on graphene. When the H2 density increases, the system undergoes a first order phase transition to a triangular incommensurate solid. This change is direct in the case of washboard graphane, but indirect via different commensurate structures in the other cases. The total hydrogen weight percentage on the three graphane types in their ground states is in the range 10 % to 12 %, depending on if one or both graphane surfaces are covered with H2.
dc.format.extent7 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMonte Carlo method
dc.subject.lcshGraphene
dc.subject.otherGraphane
dc.subject.otherPhase transitions
dc.subject.otherMolecular hydrogen
dc.titleH-2 physisorbed on graphane
dc.typeArticle
dc.subject.lemacMontecarlo, Mètode de
dc.subject.lemacGrafé
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1007/s10909-012-0828-8
dc.relation.publisherversionhttp://link.springer.com/content/pdf/10.1007%2Fs10909-012-0828-8.pdf
dc.rights.accessOpen Access
local.identifier.drac12631552
dc.description.versionPostprint (published version)
local.citation.authorCarbonell-Coronado, C.; De Soto, F.; Cazorla, C.; Boronat, J.; Gordillo, M. C.
local.citation.publicationNameJournal of low temperature physics
local.citation.volume171
local.citation.number5-6
local.citation.startingPage619
local.citation.endingPage625


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Except where otherwise noted, content on this work is licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain