1. Zero-temperature phase diagram of D2 physisorbed on graphane
- Author
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C. Carbonell-Coronado, F De Soto, Jordi Boronat, Miriam Gordillo, Claudio Cazorla, 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, and Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
- Subjects
Materials science ,Montecarlo, Mètode de ,Condensed matter ,Diffusion Monte Carlo method ,FOS: Physical sciences ,Substrate (electronics) ,Zero temperatures ,Structure characteristic ,law.invention ,Commensurate structure ,chemistry.chemical_compound ,law ,Phase (matter) ,Graphane ,General Materials Science ,Grafé ,Physics::Chemical Physics ,Allotropic forms ,Phase diagram ,Condensed Matter - Materials Science ,Física [Àrees temàtiques de la UPC] ,Condensed matter physics ,Graphene ,Materials Science (cond-mat.mtrl-sci) ,Matèria condensada ,Condensed Matter Physics ,Monte Carlo method ,chemistry ,Physisorbed ,Diffusion Monte Carlo ,Allotropy ,Ground state - Abstract
We determined the zero-temperature phase diagram of D$_2$ 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 $\delta$ phase, a commensurate structure observed experimentally when D$_2$ is adsorbed on graphite, and not the registered $\sqrt 3 \times \sqrt 3$ structure characteristic of H$_2$ on the same substrate., Comment: 6 figures
- Published
- 2013
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