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Title:	Zero-temperature phase diagram of D2 physisorbed on graphane
Author:	Carbonell Coronado, Carmen; De Soto Borrera, Feliciano Carlos; Cazorla Silva, Claudio; Boronat Medico, Jordi; Gordillo Bargueño, Maria Carmen
Other authors:	Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
Abstract:	We determined the zero-temperature phase diagram of D2 physisorbed on graphane using the diffusion Monte Carlo method. The substrate used was C-graphane, an allotropic form of the compound that has been experimentally obtained through hydrogenation of graphene. We found that the ground state is the δ phase, a commensurate structure observed experimentally when D2 is adsorbed on graphite, and not the registered structure characteristic of H2 on the same substrate.
Subject(s):	-Àrees temàtiques de la UPC::Física -Monte Carlo method -Graphene -Condensed matter -Allotropic forms -Commensurate structure -Diffusion Monte Carlo method -Graphane -Physisorbed -Structure characteristic -Zero temperatures -Montecarlo, Mètode de -Grafé -Matèria condensada
Rights:	Attribution-NonCommercial-NoDerivs 3.0 Spain http://creativecommons.org/licenses/by-nc-nd/3.0/es/
Document type:	Article - Published version Article
Published by:	Institute Of Physics Publishing Ltd
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