Diffusion and vibration of CO molecules adsorbed on a Cu(100) surface: A periodic density functional theory study

P. Fouquet; R.A. Olsen; E.J. Baerends

doi:10.1063/1.1578054

Diffusion and vibration of CO molecules adsorbed on a Cu(100) surface: A periodic density functional theory study

P. Fouquet
, R.A. Olsen
, E.J. Baerends

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Abstract

Through density functional theory (DFT) employing two different generalized gradient approximations (GGAs), the potential energy surface (PES) describing the diffusion and vibration of CO molecules adsorbed on a Cu(100) surface, was calculated using a slab representation of the surface. Considerable effort was made to reduce the calculational error. A careful testing of all computational parameters indicates that it was possible to converge results to within ±30 meV of the DFT GGA limits for the CO/Cu(100) system.

Original language	English
Pages (from-to)	509-514
Journal	Journal of Chemical Physics
Volume	119
Issue number	1
DOIs	https://doi.org/10.1063/1.1578054
Publication status	Published - 2003

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abstract = "Through density functional theory (DFT) employing two different generalized gradient approximations (GGAs), the potential energy surface (PES) describing the diffusion and vibration of CO molecules adsorbed on a Cu(100) surface, was calculated using a slab representation of the surface. Considerable effort was made to reduce the calculational error. A careful testing of all computational parameters indicates that it was possible to converge results to within ±30 meV of the DFT GGA limits for the CO/Cu(100) system.",

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AB - Through density functional theory (DFT) employing two different generalized gradient approximations (GGAs), the potential energy surface (PES) describing the diffusion and vibration of CO molecules adsorbed on a Cu(100) surface, was calculated using a slab representation of the surface. Considerable effort was made to reduce the calculational error. A careful testing of all computational parameters indicates that it was possible to converge results to within ±30 meV of the DFT GGA limits for the CO/Cu(100) system.

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JO - Journal of Chemical Physics

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Diffusion and vibration of CO molecules adsorbed on a Cu(100) surface: A periodic density functional theory study

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