Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface
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https://researchdata.edu.au/input-selected-output-111-surface/461089
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资源简介：
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.
提供机构：
Curtin University
