Phase diagram of H-2 adsorbed on graphene
The phase diagram of the first layer of H2 adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo simulations. We have found that, as in the case of 4He, the ground state of molecular hydrogen is a √3×√3 commensurate structure, followed, upon a p...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2010 |
| País: | España |
| Institución: | Universitat Politècnica de Catalunya (UPC) |
| Repositorio: | UPCommons. Portal del coneixement obert de la UPC |
| Idioma: | inglés |
| OAI Identifier: | oai:upcommons.upc.edu:2117/8288 |
| Acceso en línea: | https://hdl.handle.net/2117/8288 https://dx.doi.org/10.1103/PhysRevB.81.155435 |
| Access Level: | acceso abierto |
| Palabra clave: | Monte Carlo method Monte Carlo, Mètode de Àrees temàtiques de la UPC::Física |
| Sumario: | The phase diagram of the first layer of H2 adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo simulations. We have found that, as in the case of 4He, the ground state of molecular hydrogen is a √3×√3 commensurate structure, followed, upon a pressure increase, by an incommensurate triangular solid. A striped phase of intermediate density was also considered and found lying on top of the equilibrium curve separating both commensurate and incommensurate solids. |
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