论文标题
离子石墨烯/水界面处的耦合相互作用
Coupled interactions at the ionic graphene/water interface
论文作者
论文摘要
我们通过开发一种自一致的方法来计算水石墨烯界面处的离子自由能吸附曲线。为此，我们设计了一个用于水的显微镜模型，并将液体与其电子带结构所描述的石墨烯相等地位。通过逐步评估电子/偶极耦合的静电相互作用，我们表明耦合水平在内，包括相互的石墨烯/水筛选允许恢复大量量子模拟的精确度。我们进一步得出了几种碱阳离子的平均力进化潜力。
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by its electronic band structure. By evaluating progressively the electronic/dipolar coupled electrostatic interactions, we show that the coupling level including mutual graphene/water screening permits to recover remarkably the precision of extensive quantum simulations. We further derive the potential of mean force evolution of several alkali cations.
