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...

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Main Authors:	Carter, Damien, Rohl, Andrew, Gale, Julian
Format:	Journal Article
Published:	American Chemical Society 2006
Online Access:	http://hdl.handle.net/20.500.11937/34330

id	curtin-20.500.11937-34330
recordtype	eprints
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
repository_type	Digital Repository
institution_category	Local University
institution	Curtin University Malaysia
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.
format	Journal Article
author	Carter, Damien Rohl, Andrew Gale, Julian
spellingShingle	Carter, Damien Rohl, Andrew Gale, Julian Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
author_facet	Carter, Damien Rohl, Andrew Gale, Julian
author_sort	Carter, Damien
title	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_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_sort	ab initio simulations of the (101) surfaces of potassium dihydrogenphosphate (kdp)
publisher	American Chemical Society
publishDate	2006
url	http://hdl.handle.net/20.500.11937/34330
first_indexed	2018-09-06T22:10:26Z
last_indexed	2018-09-06T22:10:26Z
_version_	1610897766723092480

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)

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