Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
| dc.contributor.author | Carter, Damien | |
| dc.contributor.author | Rohl, Andrew | |
| dc.contributor.author | Gale, Julian | |
| dc.date.accessioned | 2017-01-30T13:42:40Z | |
| dc.date.available | 2017-01-30T13:42:40Z | |
| dc.date.created | 2008-11-12T23:25:07Z | |
| dc.date.issued | 2006 | |
| dc.identifier.citation | Carter, Damien and Rohl, Andrew and Gale, Julian. 2006. Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP). Journal of Chemical Theory and Computation. 2 (3): 797-800. | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11937/34330 | |
| dc.identifier.doi | 10.1021/ct060012w | |
| dc.description.abstract |
We have used density functional calculations to examine the (101) surfaces of KDP, under vacuum, nitrogen, and aqueous conditions, and these simulations are found to agree well with nanoscale experimental studies demonstrating that the density functional calculations are providing a good description of the surfaces of this complex inorganic salt. | |
| dc.publisher | American Chemical Society | |
| dc.title | Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP) | |
| dc.type | Journal Article | |
| dcterms.source.volume | 2 | |
| dcterms.source.number | 3 | |
| dcterms.source.startPage | 797 | |
| dcterms.source.endPage | 800 | |
| dcterms.source.title | Journal of Chemical Theory and Computation | |
| curtin.identifier | EPR-893 | |
| curtin.accessStatus | Fulltext not available | |
| curtin.faculty | Department of Applied Chemistry | |
| curtin.faculty | Division of Engineering, Science and Computing | |
| curtin.faculty | Faculty of Science |