Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets

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• 作者：A. M. Garay-Tapia ; Aldo H. Romero ; Veronica Barone
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：March 13, 2012
• 年：2012
• 卷：8
• 期：3
• 页码：1064-1071
• 全文大小：818K
• 年卷期：v.8,no.3(March 13, 2012)
• ISSN：1549-9626

文摘

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.