Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
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Authors
Carter, Damien
Rohl, Andrew
Gale, Julian
Date
2006Type
Journal Article
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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.
Source Title
Journal of Chemical Theory and Computation
Faculty
Department of Applied Chemistry
Division of Engineering, Science and Computing
Faculty of Science
Collection
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.