Water on graphene: Hydrophobicity and dipole moment using density functional theory
Water on graphene: Hydrophobicity and dipole moment using density functional theory
复制标题
DOI：
10.1103/physrevb.79.235440
复制
发表时间：
2009-06-01
影响因子：
3.7
通讯作者：
Peeters, F. M.
中科院分区：
文献类型：
--
作者：
Leenaerts, O.;Partoens, B.;Peeters, F. M.
我们应用密度泛函理论研究了水分子团簇在石墨烯片表面的吸附，发现i）石墨烯是高度疏水的，ii）吸附的水对石墨烯的电子结构影响很小。石墨烯上的单个水簇具有非常小的平均偶极矩，这与表现出强偶极矩的冰层形成对比。
We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment which is in contrast with an ice layer that exhibits a strong dipole moment.