Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers
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Título: | Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers |
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Autor/es: | Moaied, Mohammed | Moreno, J.A. | Caturla, Maria J. | Ynduráin, Félix | Palacios Burgos, Juan José |
Grupo/s de investigación o GITE: | Grupo de Nanofísica | Física de la Materia Condensada |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Física Aplicada |
Palabras clave: | Theoretical study | Dynamics | Atomic hydrogen adsorbed | Graphene multilayers |
Área/s de conocimiento: | Física Aplicada |
Fecha de publicación: | 17-abr-2015 |
Editor: | American Physical Society |
Cita bibliográfica: | Physical Review B. 2015, 91: 155419. doi:10.1103/PhysRevB.91.155419 |
Resumen: | 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. |
Patrocinador/es: | 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/2012/011. |
URI: | http://hdl.handle.net/10045/54321 |
ISSN: | 1098-0121 (Print) | 1550-235X (Online) |
DOI: | 10.1103/PhysRevB.91.155419 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | ©2015 American Physical Society |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1103/PhysRevB.91.155419 |
Aparece en las colecciones: | INV - Grupo de Nanofísica - Artículos de Revistas INV - Física de la Materia Condensada - Artículos de Revistas |
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