Article (Scientific journals)
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Santra, B.; Klimeš, J.; Alfè, D. et al.
2011In Physical Review Letters, 107 (18)
Peer reviewed
 

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Keywords :
Crystalline ice; Exchange-correlation functionals; First principles method; High pressure; High-pressure phasis; Lattice energies; Quantum Monte carlo; Transition pressure; Van der waals; Density functional theory; Hydrogen; Ice; Molecular crystals; Monte Carlo methods; Pressure effects; Time varying systems; Van der Waals forces; Wave functions; Hydrogen bonds
Abstract :
[en] The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from density-functional theory exchange-correlation functionals which neglect vdW forces are greatly overestimated. © 2011 American Physical Society.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-80054950214
Author, co-author :
Santra, B.;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Klimeš, J.;  London Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom ; Department of Chemistry, University College London, London WC1E 6BT, United Kingdom, Thomas Young Centre, University College London, London WC1E 6BT, United Kingdom ; Thomas Young Centre, University College London, London WC1E 6BT, United Kingdom
Alfè, D.;  London Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom ; Thomas Young Centre, University College London, London WC1E 6BT, United Kingdom, Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom, Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom ; Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Slater, B.;  Department of Chemistry, University College London, London WC1E 6BT, United Kingdom ; Thomas Young Centre, University College London, London WC1E 6BT, United Kingdom
Michaelides, A.;  London Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom ; Department of Chemistry, University College London, London WC1E 6BT, United Kingdom ; Thomas Young Centre, University College London, London WC1E 6BT, United Kingdom
Car, R.;  Department of Chemistry, Princeton University, Princeton, NJ 08544, United States
Scheffler, M.;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
External co-authors :
yes
Title :
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Publication date :
2011
Journal title :
Physical Review Letters
ISSN :
0031-9007
Volume :
107
Issue :
18
Peer reviewed :
Peer reviewed
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