Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface

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Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface

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-...

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Bibliographic Details
Main Authors:	Carter, Damien, Rohl, Andrew
Format:	Other
Language:	English
Published:	2014
Subjects:	Theoretical and Computational Chemistry
Online Access:	http://hdl.handle.net/20.500.11937/11277

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