Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface
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Open access
Authors
Carter, Damien
Rohl, Andrew
Date
2014Type
Other
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Carter, D.J. and Rohl, A.L. 2014. Input and selected output files for simulations of benzene adsorbed to the Cu (111) surface [data sets].
School
Nanochemistry Research Institute
Remarks
The data sets are published under the Open Access publishing model and distributed under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/3.0/au/deed.en. Please refer to the licence to obtain terms for any further reuse or distribution of this work.
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Abstract
Pseudopotentials and output files for SIESTA calculations of benzene adsorbed on the (111) surface of copper. These files include the optimised copper bulk, native (111) copper surface and the adsorption calculations. The calculations utilise the revPBE, vdW-DF (revPBE), vdW-DF(optB88-vdW) and vdW-DF2(rPW86) functionals.