Gradient corrections in density functional theory calculations for surfaces: Co on Pd{110}
- 9 December 1994
- journal article
- Published by Elsevier BV in Chemical Physics Letters
- Vol. 230 (6), 501-506
- https://doi.org/10.1016/0009-2614(94)01184-2
Abstract
Ab initio total energy calculations have been performed for CO chemisorption on Pd{110}. Local density approximation (LDA) calculations yield chemisorption energies which are significantly higher than experimental values but inclusion of the generalised gradient approximation (GGA) gives better agreement. In general, sites with higher coordination of the adsorbate to surface atoms lead to a larger degree of overbinding with LDA, and give larger corrections with GGA. The reason is discussed using a first-order perturbation approximation. It is concluded that this may be a general failure of LDA for chemisorption energy calculations. This conclusion may be extended to many surface calculations, such as potential energy surfaces for diffusion.Keywords
This publication has 26 references indexed in Scilit:
- Multidimensional Potential Energy Surface forDissociation over Cu(111)Physical Review Letters, 1994
- Adsorption Site Determination by Means of Surface Core Level Shift High Energy Photoelectron Diffraction:Physical Review Letters, 1994
- Dynamics of dissociative chemisorption:/Si(111)-(2×1)Physical Review Letters, 1993
- Optimized and transferable nonlocal separableab initiopseudopotentialsPhysical Review B, 1993
- The ab initio calculation of defect energetics in aluminiumJournal of Physics: Condensed Matter, 1991
- Orientation dependence of the hydrogen molecule’s interaction with Rh(001)Physical Review Letters, 1991
- Adsorption Site, Adsorption Energy, and Normal Vibration Frequency of H on Ni(100) via Total-Energy CalculationsPhysical Review Letters, 1985
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965