dc.creator | Dappe, Y. J. | |
dc.creator | Bolcatto, Pablo Guillermo | |
dc.creator | Flores, F. | |
dc.creator | Ortega, J. | |
dc.date.accessioned | 2017-04-04T19:03:15Z | |
dc.date.accessioned | 2018-11-06T12:09:59Z | |
dc.date.available | 2017-04-04T19:03:15Z | |
dc.date.available | 2018-11-06T12:09:59Z | |
dc.date.created | 2017-04-04T19:03:15Z | |
dc.date.issued | 2012-04 | |
dc.identifier | Dappe, Y. J.; Bolcatto, Pablo Guillermo; Flores, F.; Ortega, J.; Dynamical screening of van der Waals interaction between graphene layers; Iop Publishing; Journal Of Physics: Condensed Matter; 24; 42; 4-2012; 424208 | |
dc.identifier | 0953-8984 | |
dc.identifier | http://hdl.handle.net/11336/14779 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1863844 | |
dc.description.abstract | The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the Linear Combination of Atomic Orbitals -Orbital Occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as a sum of a weak chemical interaction between graphene layers plus the van der Waals interaction [1]. In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp3d5 basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomiclike orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces the van der Waals energy between graphene layers by 22 meV/atom , which represents a 40% reduction in the van der Waals interaction. Taking into account this dynamical screening, we obtain a graphene-graphene interaction of 64 meV/atom, in good agreement with the experimental evidence. 2 | |
dc.language | eng | |
dc.publisher | Iop Publishing | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1088/0953-8984/24/42/424208 | |
dc.relation | info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/24/42/424208/meta | |
dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | |
dc.rights | info:eu-repo/semantics/restrictedAccess | |
dc.subject | van der waals | |
dc.subject | graphene | |
dc.title | Dynamical screening of van der Waals interaction between graphene layers | |
dc.type | Artículos de revistas | |
dc.type | Artículos de revistas | |
dc.type | Artículos de revistas | |