Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface
| dc.contributor.author | Carter, Damien | |
| dc.contributor.author | Rohl, Andrew | |
| dc.date.accessioned | 2017-01-30T11:23:52Z | |
| dc.date.available | 2017-01-30T11:23:52Z | |
| dc.date.created | 2014-09-17T04:43:23Z | |
| dc.date.issued | 2014 | |
| dc.identifier.citation | 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]. | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11937/11277 | |
| dc.identifier.doi | 10.4225/06/4ED6B979EBHE7 | |
| dc.description.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. | |
| dc.language | en | |
| dc.subject | Theoretical and Computational Chemistry | |
| dc.title | Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface | |
| dc.type | Other | |
| curtin.note |
The data sets are published under the Open Access publishing model and distributed under the terms of the Creative Commons Attribution License | |
| curtin.department | Nanochemistry Research Institute | |
| curtin.accessStatus | Open access |