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Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
4. B. Santra, J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler, J. Chem. Phys. 139, 154702 (2013).
17. L. Ci, L. Song, C. Jin, D. Jariwala, D. Wu, Y. Li, A. Srivastava, Z. Wang, K. Storr, L. Balicas et al., Nature Mater. 9, 430 (2010).
18. Z. Liu, L. Ma, G. Shi, W. Zhou, Y. Gong, S. Lei, X. Yang, J. Zhang, J. Yu, K. P. Hackenberg et al., Nature Nanotech. 8, 119 (2013).
23. J. Rafiee, X. Mi, H. Gullapalli, A. V. Thomas, F. Yavari, Y. Shi, P. M. Ajayan, and N. A. Koratkar, Nature Mater. 11, 217 (2012).
24. Z. Li, Y. Wang, A. Kozbial, G. Shenoy, F. Zhou, R. McGinley, P. Ireland, B. Morganstein, A. Kunkel, S. P. Surwade et al., Nature Mater. 12, 925 (2013).
59.We have also investigated the magnitude of basis set superposition error by applying Boys and Bernardi's counterpoise correction,115 but the correction was not included in the CBS extrapolation (see the supplementary material108 for more details).
66. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision D.02, Gaussian, Inc., Wallingford, CT, 2004.
73. R. Needs, M. Towler, N. Drummond, and P. L. Ríos, Casino version 2.13, 2010.
91.As the TS and TS+SCS schemes are implemented in the later versions of VASP, VASP.5.3.3 was used for these particular calculations.
104.A 10 Å long cubic cell was used with standard PBE PAW potentials and a 500 eV cut-off energy. Convergence criteria of 10−6 eV for the wavefunction optimization and 0.01 eV/Å for the forces were used.
See supplemental material at http://dx.doi.org/10.1063/1.4898356
for geometrical details of the binding configurations, interaction energies from optimised structures, molecular orbital diagrams, and a list of interaction energies from the quantum chemical calculations. [Supplementary Material]
110.The LDA TWs give rise to total energies that are only ∼20–30 meV lower than total energies obtained from PBE TWs, whereby the total energies are in the region of ∼1500 eV.
111.HF-SAPT calculations were performed using Molpro 2010116 and an aug-cc-pVDZ basis set for the C3 and C5 complexes.
116. H.-J. Werner
, P. J. Knowles
, G. Knizia
, F. R. Manby
, M. Schütz et al.
, version 2010.1, a package of ab initio
, see http://www.molpro.net
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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.
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