期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 9, 页码 3695-3702出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp110669p
关键词
-
资金
- MIUR
The recently developed, efficient DFT/vdW-WF method for the inclusion of the van der Waals interactions in density functional theory (DFT), based on the use of the maximally localized Wanner functions, is applied to the study of the adsorption of rare-gas atoms (He, Ar, and Xe) and a water molecule on graphite and graphene surfaces, at three high-symmetry sites, by evaluating the equilibrium binding energies and distances. The results, compared to previous theoretical calculations and experimental estimates, are promising, particularly considering that the method is free from system-dependent fitted parameters. The crucial role of the chosen reference DFT functional is discussed in detail, and possible strategies to improve the method and overcome some present limitations are proposed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据