Adsorption of water on graphene: A van der Waals density functional study

被引：97

作者：

Hamada, Ikutaro ^{[1
]}

机构：

[1] Tohoku Univ, Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 19期

关键词：

CARBON; TRANSPORT; NANOTUBES;

D O I：

10.1103/PhysRevB.86.195436

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The van der Waals density functional (vdW-DF) was used to investigate the interaction of a water monomer with graphene. It was found that a variant of vdW-DF [Hamada and Otani, Phys. Rev. B 82, 153412 (2010)] predicts geometries and energetics of water on graphene which are in good agreement with those obtained using more elaborate random-phase approximation and quantum Monte Carlo approaches. Interfacial electronic structures were also analyzed in detail.

引用

页数：6

共 42 条

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