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Title: Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

Abstract

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazinemore » (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

Authors:
 [1];  [1];  [2];  [1]
+ Show Author Affiliations
  1. Thomas Young Centre and London Centre for Nanotechnology, London (United Kingdom); University College London, London (United Kingdom)
  2. Univ. of Basel, Basel (Switzerland); Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1212308
Grant/Contract Number:  
AC05-00OR22725; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 18; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; water energy interactions; weak interactions; doping; exchange correlation functionals; graphene

Citation Formats

Al-Hamdani, Yasmine S., Alfè, Dario, von Lilienfeld, O. Anatole, and Michaelides, Angelos. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding. United States: N. p., 2014. Web. doi:10.1063/1.4898356.
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Al-Hamdani, Yasmine S., Alfè, Dario, von Lilienfeld, O. Anatole, & Michaelides, Angelos. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding. United States. https://doi.org/10.1063/1.4898356
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Al-Hamdani, Yasmine S., Alfè, Dario, von Lilienfeld, O. Anatole, and Michaelides, Angelos. Wed . "Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding". United States. https://doi.org/10.1063/1.4898356. https://www.osti.gov/servlets/purl/1212308.
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@article{osti_1212308,
title = {Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding},
author = {Al-Hamdani, Yasmine S. and Alfè, Dario and von Lilienfeld, O. Anatole and Michaelides, Angelos},
abstractNote = {Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.},
doi = {10.1063/1.4898356},
journal = {Journal of Chemical Physics},
number = 18,
volume = 141,
place = {United States},
year = {Wed Oct 22 00:00:00 EDT 2014},
month = {Wed Oct 22 00:00:00 EDT 2014}
}
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