title: Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP).
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.
authors.affiliation: Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, Western Australia 6845, Australia, School of Physics, The University of Sydney, Sydney, New South Wales, Australia, and iVEC, The hub of advanced computing in Western Australia, 26 Dick Perry Avenue, Technology Park, Kensington, Western Australia, Australia.
authors.forename: Damien J
authors.initials: DJ
authors.lastname: Carter
authors.affiliation: Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, Western Australia 6845, Australia, School of Physics, The University of Sydney, Sydney, New South Wales, Australia, and iVEC, The hub of advanced computing in Western Australia, 26 Dick Perry Avenue, Technology Park, Kensington, Western Australia, Australia.
authors.forename: Andrew L
authors.initials: AL
authors.lastname: Rohl
authors.affiliation: Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, Western Australia 6845, Australia, School of Physics, The University of Sydney, Sydney, New South Wales, Australia, and iVEC, The hub of advanced computing in Western Australia, 26 Dick Perry Avenue, Technology Park, Kensington, Western Australia, Australia.
authors.forename: Julian D
authors.initials: JD
authors.lastname: Gale