Density functional theory study of Li binding to graphene

Guangmin Yang; Xiaofeng Fan; Zhicong Liang; Qiang Xu; Weitao Zheng

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Density functional theory study of Li binding to graphene

机译：Li结合石墨烯的密度泛函理论研究

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Using first-principle calculations, we studied the interaction between Li and graphene by considering two kinds of models, which are related to the configurations of Li adsorption and the concentration of Li on graphene. In a low concentration, the 2s state of Li is fully unoccupied due to charge transfer. With the increase of Li concentration, the 2s state is broadened and occupied partly by electrons. With a high concentration, such as Li?:?C = 1?:?6, Li cluster adsorption seems to become popular by the free formation energy of clusters with thermal effects.

机译：使用第一原理计算，我们通过考虑两种模型研究了Li和Graphene之间的相互作用，这与锂吸附的配置和石墨烯的锂浓度有关。在低浓度下，由于电荷转移，LI的2S状态完全被占用。随着LI浓度的增加，2S状态由电子部分宽泛宽。浓度高，如李？：？C = 1？：？6，李簇吸附似乎变得流行的簇的热效应。

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《RSC Advances》 |2016年第32期|共6页
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Guangmin Yang; Xiaofeng Fan; Zhicong Liang; Qiang Xu; Weitao Zheng;
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Density functional theory study of Li binding to graphene

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