Density functional theory study of Li binding to graphene

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

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Density functional theory study of Li binding to graphene

机译：锂与石墨烯结合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：使用第一性原理计算，我们考虑了两种模型来研究Li和石墨烯之间的相互作用，这两种模型与Li吸附的构型和Li在石墨烯上的浓度有关。在低浓度下，由于电荷转移，Li的2s状态完全未被占用。随着Li浓度的增加，2s态变宽并部分被电子占据。在高浓度下，例如Li：C = 1：6，Li团簇吸附似乎因具有热效应的团簇的自由形成能而变得流行。

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

机译：锂与石墨烯结合的密度泛函理论研究
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Density functional theory study of Li binding to graphene

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