Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface
Eduardo O. Bartaquim, Raquel C. Bezerra, Albert F. B. Bittencourt, Juarez L. F. Da Silva
Abstract
Computational investigation on the role of common van der Waals corrections (D2, D3, D3(BJ), TS, TS+SCS, TS+HI, and dDsC) in DFT calculations using PBE functional to improve the description of the interaction between molecules and solid surfaces.
Topics & Concepts
Physisorptionvan der Waals forceChemisorptionAdsorptionChemistryDensity functional theoryMoleculeVan der Waals radiusBulk modulusThermodynamicsWork (physics)Chemical physicsVan der Waals surfaceComputational chemistryPhysical chemistryPhysicsOrganic chemistryAdvanced Chemical Physics Studiesnanoparticles nucleation surface interactionsGraphene research and applications