Crystal structure of ammonia dihydrate II

The Journal of Chemical Physics
Gareth I G GriffithsR J Needs

Abstract

We have used density-functional-theory (DFT) methods together with a structure searching algorithm to make an experimentally constrained prediction of the structure of ammonia dihydrate II (ADH-II). The DFT structure is in good agreement with neutron diffraction data and verifies the prediction. The structure consists of the same basic structural elements as ADH-I, with a modest alteration to the packing, but a considerable reduction in volume. The phase diagram of the known ADH and ammonia monohydrate + water-ice structures is calculated with the Perdew-Burke-Ernzerhof density functional, and the effects of a semi-empirical dispersion corrected functional are investigated. The results of our DFT calculations of the finite-pressure elastic constants of ADH-II are compared with the available experimental data for the elastic strain coefficients.

References

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Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Aug 16, 2006·Physical Review Letters·Chris J Pickard, R J Needs
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Jan 1, 2008·The Journal of Chemical Physics·Chris J Pickard, R J Needs
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Mar 17, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chris J Pickard, R J Needs

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Citations

May 10, 2013·The Journal of Chemical Physics·N YedukondaluG Vaitheeswaran
Aug 18, 2012·The Journal of Chemical Physics·Gareth I G GriffithsRichard J Needs
May 21, 2015·Proceedings of the National Academy of Sciences of the United States of America·Matthew J LyleRichard J Needs
Sep 22, 2015·The Journal of Physical Chemistry. a·Mandy BethkenhagenSebastien Hamel
Aug 9, 2017·Proceedings of the National Academy of Sciences of the United States of America·Victor Naden RobinsonAndreas Hermann
Mar 5, 2016·Acta Crystallographica. Section C, Structural Chemistry·Christopher HowardA Dominic Fortes
Dec 24, 2018·The Journal of Chemical Physics·Victor Naden RobinsonAndreas Hermann
Oct 17, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Gihan L WeerasingheR J Needs

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Methods Mentioned

BETA
neutron diffraction
neutron powder diffraction
x-ray diffraction
thermal expansion

Software Mentioned

GSAS
General Structure Analysis System
SETSTRU
EXPGUI (

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