CO adsorption on Pt(111) studied by periodic coupled cluster theory
Johanna P. Carbone, Andreas Irmler, Alejandro Gallo, Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd, Andreas Grüneis
Abstract
-meshes is discussed. Recently introduced basis set incompleteness error corrections make it possible to achieve well-converged correlation energy contributions to the adsorption energies. We show that CCSD(cT) theory predicts the correct order of adsorption energies for the considered adsorption sites. Furthermore, we find that binding of the CO molecule to the top and fcc site is dominated by Hartree-Fock and correlation energy contributions, respectively.
Topics & Concepts
AdsorptionCluster (spacecraft)Density functional theoryChemical physicsMaterials scienceComputational chemistryChemistryAtomic physicsPhysical chemistryPhysicsComputer scienceProgramming languageAdvanced Chemical Physics Studiesnanoparticles nucleation surface interactionsSurface and Thin Film Phenomena