Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets.
| Autor: | Garay-Tapia AM; CINVESTAV-Unidad Quéretaro, Libramiento Norponiente 2000, CP 76230, Quéretaro, México., Romero AH; CINVESTAV-Unidad Quéretaro, Libramiento Norponiente 2000, CP 76230, Quéretaro, México., Barone V; Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, Michigan 48859, United States. |
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| Jazyk: | angličtina |
| Zdroj: | Journal of chemical theory and computation [J Chem Theory Comput] 2012 Mar 13; Vol. 8 (3), pp. 1064-71. Date of Electronic Publication: 2012 Feb 29. |
| DOI: | 10.1021/ct300042p |
| Abstrakt: | We have studied Li adsorption on graphene for Li concentrations ranging from about 1% to 50% by means of density functional theory calculations. At low adsorbant densities, we observe a strong ionic interaction characterized by a substantial charge transfer from the adatoms to the substrate. In this low concentration regime, the electronic density around the Li adatoms is well localized and does not contribute to the electronic behavior in the vicinity of the Fermi level. For larger concentrations, we observe the formation of a chemically bound Li layer characterized by a stronger binding energy as well as a significant density of states above the Fermi level coming from both graphene and the two-dimensional Li sheet. |
| Databáze: | MEDLINE |
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