Skip to main content

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

Author(s): Santra, Biswajit; Klimeš, Jiří; Alfè, Dario; Tkatchenko, Alexandre; Slater, Ben; et al

Download
To refer to this page use: http://arks.princeton.edu/ark:/88435/pr1cf95
Full metadata record
DC FieldValueLanguage
dc.contributor.authorSantra, Biswajit-
dc.contributor.authorKlimeš, Jiří-
dc.contributor.authorAlfè, Dario-
dc.contributor.authorTkatchenko, Alexandre-
dc.contributor.authorSlater, Ben-
dc.contributor.authorMichaelides, Angelos-
dc.contributor.authorCar, Roberto-
dc.contributor.authorScheffler, Matthias-
dc.date.accessioned2020-10-30T18:33:50Z-
dc.date.available2020-10-30T18:33:50Z-
dc.date.issued2011-10en_US
dc.identifier.citationSantra, Biswajit, Klimeš, Jiří, Alfè, Dario, Tkatchenko, Alexandre, Slater, Ben, Michaelides, Angelos, Car, Roberto, Scheffler, Matthias. (2011). Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Physical Review Letters, 107 (18), 10.1103/PhysRevLett.107.185701en_US
dc.identifier.issn0031-9007-
dc.identifier.urihttp://arks.princeton.edu/ark:/88435/pr1cf95-
dc.description.abstractThe 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.en_US
dc.format.extent185701-1 - 185701-5en_US
dc.language.isoen_USen_US
dc.relation.ispartofPhysical Review Lettersen_US
dc.rightsFinal published version. Article is made available in OAR by the publisher's permission or policy.en_US
dc.titleHydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressuresen_US
dc.typeJournal Articleen_US
dc.identifier.doidoi:10.1103/PhysRevLett.107.185701-
dc.date.eissued2011-10-25en_US
dc.identifier.eissn1079-7114-
pu.type.symplectichttp://www.symplectic.co.uk/publications/atom-terms/1.0/journal-articleen_US

Files in This Item:
File Description SizeFormat 
PhysRevLett.107.185701.pdf238.61 kBAdobe PDFView/Download


Items in OAR@Princeton are protected by copyright, with all rights reserved, unless otherwise indicated.