Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets
Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets
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DOI：
10.1021/ct300042p
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发表时间：
2012-03-01
影响因子：
5.5
通讯作者：
Barone, Veronica
中科院分区：
文献类型：
--
作者：
Garay-Tapia, A. M.;Romero, Aldo H.;Barone, Veronica
我们通过密度泛函理论计算研究了锂浓度在约 1% 至 50% 范围内的石墨烯上的锂吸附。在低吸附剂密度下，我们观察到强离子相互作用，其特征是大量电荷从吸附原子转移到基材。在这种低浓度状态下，锂吸附原子周围的电子密度很好地局域化，并且对费米能级附近的电子行为没有贡献。对于较大的浓度，我们观察到化学结合的锂层的形成，其特征在于来自石墨烯和二维锂片的结合能更强以及高于费米能级的显着态密度。
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.