Accurate and efficient determination of chemisorption energies using pseudopotentials
نویسندگان
چکیده
The accuracy and efficiency of ab initio density functional theory calculations depend critically on the choice of pseudopotential. In this study, the merits of using large-core pseudopotentials for the dissociative chemisorption of oxygen on rhodium are discussed. The results show that these efficient pseudopotentials yield adsorption energies and bond distances of the oxygen atom to rhodium that are in close agreement with calculations performed with smallcore pseudopotentials. However, to compute the dissociative chemisorption energy, a small-core calculation of the free O2 molecule must also be performed to ensure accurate results. The use of pseudopotentials with different core radii for different aspects of the calculation leads to enhanced efficiency. © 1999 Elsevier Science B.V. All rights reserved.
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