Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems
Wengen Ouyang, Oded Hod, Roberto Guerra
Abstract
fullerene, physisorbed on the Au(111) surface. The effects of bending and hydrogen passivation on the potential terms are discussed. The presented SAIP provides a noticeable improvement in the state-of-the-art description of Au-C interfaces. Furthermore, its functional form is suitable to describe the interfacial interaction between other 2D and bulk materials.
Topics & Concepts
GrapheneFullereneDensity functional theoryMaterials scienceChemical physicsCarbon fibersMoleculeDispersion (optics)AnisotropyPassivationNanotechnologyHydrogen moleculeComputational chemistryChemistryPhysicsOrganic chemistryQuantum mechanicsLayer (electronics)Composite materialComposite numberGraphene research and applicationsSurface and Thin Film PhenomenaSemiconductor materials and devices