Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
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...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2006
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| Online Access: | http://hdl.handle.net/20.500.11937/34330 |
| _version_ | 1848754193511219200 |
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| author | Carter, Damien Rohl, Andrew Gale, Julian |
| author_facet | Carter, Damien Rohl, Andrew Gale, Julian |
| author_sort | Carter, Damien |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T08:36:31Z |
| format | Journal Article |
| id | curtin-20.500.11937-34330 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:36:31Z |
| publishDate | 2006 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-343302017-09-13T15:14:33Z Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP) Carter, Damien Rohl, Andrew Gale, Julian 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. 2006 Journal Article http://hdl.handle.net/20.500.11937/34330 10.1021/ct060012w American Chemical Society restricted |
| spellingShingle | Carter, Damien Rohl, Andrew Gale, Julian Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP) |
| title | Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP) |
| title_full | Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP) |
| title_fullStr | Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP) |
| title_full_unstemmed | Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP) |
| title_short | Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP) |
| title_sort | ab initio simulations of the (101) surfaces of potassium dihydrogenphosphate (kdp) |
| url | http://hdl.handle.net/20.500.11937/34330 |