Journal
PHYSICAL REVIEW B
Volume 86, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.195436
Keywords
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Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan [23104501]
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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.
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