RSC Advances · 2015 · 24 citations · 49 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryComputational Materials ScienceMaterials ChemistryAb Initio MethodsAdsorption At InterfacesAdsorption ProcessesDensity Functional TheorySurface AdsorptionSurface PhysicsDispersion CorrectionsGrapheneGraphene FunctionalizationGraphene MaterialsGraphene Surface ChemistryGraphene-based Materials
In this paper, we use density functional theory with dispersion correction functional (DFT-D) as implemented in the Vienna <italic>ab initio</italic> simulation package in order to investigate hydrogen adsorption on graphane (GH) and fluorographene (GF).
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Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17
<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17