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Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

Authors

  • Frédéric Labat,

    Corresponding author
    1. Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, UMR CNRS 7575, ENSCP, 11 rue P. et M.Curie, Paris 75231 Cedex 05, France
    • Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, UMR CNRS 7575, ENSCP, 11 rue P. et M.Curie, Paris 75231 Cedex 05, France
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  • Claude Pouchan,

    1. Groupe Chimie Théorique et Réactivité, ECP – UMR 5254,IPREM, Université de Pau et des Pays de l'Adour, F-64000 Pau, France
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  • Carlo Adamo,

    1. Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, UMR CNRS 7575, ENSCP, 11 rue P. et M.Curie, Paris 75231 Cedex 05, France
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  • Gustavo E. Scuseria

    1. Department of Chemistry, Rice University, 6100 Main Street,Houston, Texas 77005–1892
    2. Department of Physics and Astronomy, Rice University, 6100 MainStreet, Houston, Texas 77005–1892
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Abstract

We present a periodic density functional theory investigation of twoproton-ordered phases of ice. Their equilibrium lattice parameters,relative stabilities, formation energies, and densities of states havebeen evaluated. Nine exchange-correlation functionals, representativeof the generalized gradient approximation (GGA), global hybrids,range-separated hybrids, meta-GGA, and hybrid meta-GGA families havebeen taken into account, considering two oxygen basis sets. Althoughthe hydrogen-bond network of ice is well reproduced at the B3LYP,M06-L, or LC- wPBE levels, formation energies are only correctlyevaluated with the two former functionals. Band gaps on the other handare only quantitatively reproduced at the B3LYP level. These resultsindicate that this last functional, a de facto reference formolecular calculations, gives in average the most accurate results forthe considered ice properties. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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