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-...
| Main Authors: | , |
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| Format: | Other |
| Language: | English |
| Published: |
2014
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/11277 |
| _version_ | 1848747762594611200 |
|---|---|
| author | Carter, Damien Rohl, Andrew |
| author_facet | Carter, Damien Rohl, Andrew |
| author_sort | Carter, Damien |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T06:54:18Z |
| format | Other |
| id | curtin-20.500.11937-11277 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T06:54:18Z |
| publishDate | 2014 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-112772020-07-13T01:16:28Z Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface Carter, Damien Rohl, Andrew Theoretical and Computational Chemistry 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. 2014 Other http://hdl.handle.net/20.500.11937/11277 10.4225/06/4ED6B979EBHE7 en fulltext |
| spellingShingle | Theoretical and Computational Chemistry Carter, Damien Rohl, Andrew Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface |
| title | Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface |
| title_full | Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface |
| title_fullStr | Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface |
| title_full_unstemmed | Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface |
| title_short | Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface |
| title_sort | input and selected output files for simulations of benzene adsorbed on the cu (111) surface |
| topic | Theoretical and Computational Chemistry |
| url | http://hdl.handle.net/20.500.11937/11277 |