Phase diagram of H2 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 H4e, the ground state of molecular hydrogen is a 3¿×3¿ commensurate structure, followed, upon a p...
| Autores: | , |
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| Formato: | artículo |
| Fecha de publicación: | 2010 |
| País: | España |
| Recursos: | Universidad Pablo de Olavide (UPO) |
| Repositorio: | RIO. Repositorio Institucional Olavide |
| Idioma: | inglés |
| OAI Identifier: | oai:rio.upo.es:10433/909 |
| Acesso em linha: | http://hdl.handle.net/10433/909 |
| Access Level: | acceso abierto |
| Palavra-chave: | Graphene Monte Carlo simulations |
| Resumo: | 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 H4e, 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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