Mañana, JUEVES, 24 DE ABRIL, el sistema se apagará debido a tareas habituales de mantenimiento a partir de las 9 de la mañana. Lamentamos las molestias.
Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers
Entity
UAM. Departamento de Física de la Materia CondensadaPublisher
American Physical SocietyDate
2015-04-17Citation
10.1103/PhysRevB.91.155419
Physical Review B - Condensed Matter and Materials Physics 91.15 (2015): 155419
ISSN
1098-0121 (print); 1550-235X (online)DOI
10.1103/PhysRevB.91.155419Funded by
This work was supported by MINECO under Grant Nos. FIS2013-47328 and FIS2012-37549, by CAM under Grant Nos. S2013/MIT-3007, P2013/MIT-2850, and by Generalitat Valenciana under Grant PROMETEO/2012/011Project
Gobierno de España. FIS2013-47328; Gobierno de España. FIS2012-37549; Comunidad de Madrid. S2013/MIT-3007/IMDEA; Comunidad de Madrid. P2013/MIT-2850/NANOFRONTMAG-CMEditor's Version
http://dx.doi.org/10.1103/PhysRevB.91.155419Subjects
Theoretical study; Dynamics of H atoms; Graphene bilayers; Monte Carlo simulations; Ferromagnetic; FísicaRights
©2015 American Physical SocietyAbstract
We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals Interactions, we obtain the activation barriers involved in the desorption and migration processes of a single H atom. These barriers, along with attempt rates and the energetics of H pairs, are used as input parameters in kinetic Monte Carlo simulations
to study the time evolution of an initial random distribution of adsorbed H atoms. The simulations reveal that, at room temperature, H atoms occupy only one sublattice before they completely desorb or form clusters. This sublattice selectivity in the distribution of H atoms may last for sufficiently long periods of time upon lowering the temperature down to 0 ◦C. The final fate of the H atoms, namely, desorption or cluster formation, depends on the actual relative values of the activation barriers which can be tuned by doping. In some cases, a sublattice selectivity can be obtained for periods of time experimentally relevant even at room temperature. This result shows the possibility for observation and applications of the ferromagnetic state associated with such distribution
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Google Scholar:Moaied, Mohammed
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Moreno, J. A.
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Caturla, M. J.
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Ynduráin Muñoz, Félix
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Palacios Burgos, Juan José
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