External Electric Field Modulation of Structural Configurations and Electronic Properties of Gold Dimers on Graphene
External Electric Field Modulation of Structural Configurations and Electronic Properties of Gold Dimers on Graphene
复制标题
石墨烯上金二聚体的结构构型和电子性质的外电场调制
DOI：
10.1021/jp211159g
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发表时间：
2012-03
影响因子：
3.7
通讯作者：
Lu, W.
中科院分区：
文献类型：
--
作者：
Zhou, X. H.;Huang, Y.;Chen, X. S.;Lu, W.
通过第一性原理计算，我们研究了外加电场F对石墨烯上金二聚体结构和电子性质的影响。所施加的F的方向垂直于石墨烯平面，并且向下（向上）方向被定义为正（负）方向。结果表明，吸附能随着F的增加而增加，而不管其方向如何，这是由于金二聚体和石墨烯之间的电荷转移增强。预测了F诱导的吸附构型的交叉。当F ≥ −0.1 V/A时，确定了石墨烯上最佳的垂直金二聚体，而当F < −0.1 V/A时，金二聚体的优选吸附构型平行于石墨烯平面。还详细讨论了F控制沉积在石墨烯上的金二聚体吸附的物理机制。研究结果表明，F作为调节金原子与石墨相互作用的有效手段，具有重要的作用。
By use of first-principles calculations, we study the effects of the external electric field F on the structural configurations and electronic properties of gold dimers on graphene. The direction of the applied F is perpendicular to the graphene plane, and the downward (upward) direction is defined as a positive (negative) one. It is shown that the adsorption energy increases with increasing F regardless of its direction owing to an enhancement of the charge transfer between the gold dimers and the graphene. The crossover of adsorbed configurations induced by F is predicted. For F ≥ −0.1 V/A, an optimal vertical gold dimer on graphene is determined, whereas for F < −0.1 V/A, the preferred adsorbed configuration of the gold dimer is parallel to the graphene plane. The physical mechanism behind F control of the adsorption of gold dimers deposited on graphene is also discussed in detail. The present results indicate the key role of F as an effective means in tuning the interactions between gold atoms and gra...
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