Convergence of the binding energy of oxygen on Cu(100): A cautionary tale for computational chemists using periodic bound conditions |
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| Authors: | Charles W. Bauschlicher Jr. |
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| Affiliation: | Space Technology Division, Mail Stop 230–3, NASA Ames Research Center, Moffett Field, CA 94035 |
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| Abstract: | The convergence of the binding energy of oxygen on Cu(100) as a function of the k‐points, energy cutoff for the inclusion of plane waves, surface model, and oxygen coverage is studied. Overall the convergence is good, with an accuracy of 0.1 eV obtained for an affordable level of treatment. Published 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | periodic boundary conditions density functional theory binding energies convergence |
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