People | Locations | Statistics |
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Ferrari, A. |
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Schimpf, Christian |
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Dunser, M. |
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Thomas, Eric |
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Gecse, Zoltan |
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Tsrunchev, Peter |
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Della Ricca, Giuseppe |
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Cios, Grzegorz |
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Hohlmann, Marcus |
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Dudarev, A. |
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Mascagna, V. |
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Santimaria, Marco |
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Poudyal, Nabin |
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Piozzi, Antonella |
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Mørtsell, Eva Anne |
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Jin, S. |
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Noel, Cédric |
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Fino, Paolo |
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Mailley, Pascal |
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Meyer, Ernst |
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Zhang, Qi |
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Pfattner, Raphael | Brussels |
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Kooi, Bart J. |
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Babuji, Adara |
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Pauporte, Thierry |
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Mayrhofer, L.
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Topics
Publications (10/10 displayed)
- 2019Atomistic insights into lubricated tungsten/diamond sliding contactscitations
- 2018Confined electron and hole states in semiconducting carbon nanotube sub-10 nm artificial quantum dotscitations
- 2016Interfacial insight in multi-junction metal oxide photoanodes for water splitting applicationscitations
- 2016Fluorine-terminated diamond surfaces as dense dipole lattices: The electrostatic origin of polar hydrophobicitycitations
- 2016Integrated strategy toward self-powering and selectivity tuning of semiconductor gas sensorscitations
- 2015Novel approaches towards highly selective self-powered gas sensorscitations
- 2015An old workhorse for new applications: Fe(dpm)(3) as a precursor for low-temperature PECVD of iron(III) oxidecitations
- 2014Highly selective SAM-nanowire hybrid NO2 sensor: Insight into charge transfer dynamics and alignment of frontier molecular orbitalscitations
- 2013Changes in the structural dimensionality of selenidostannates in ionic liquids: Formation, structures, stability, and photoconductivitycitations
- 2011Charge-transfer model for carbonaceous electrodes in polar environmentscitations
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article
Fluorine-terminated diamond surfaces as dense dipole lattices: The electrostatic origin of polar hydrophobicity
Abstract
S.4018-4028 ; Despite the pronounced polarity of C-F bonds, many fluorinated carbon compounds are hydrophobic: a controversial phenomenon known as "polar hydrophobicity". Here, its underlying microscopic mechanisms are explored by ab initio calculations of fluorinated and hydrogenated diamond (111) surfaces interacting with single water molecules. Gradient- and van, der Waals-corrected density functional theory simulations reveal that "polar hydrophobicity" of the fully fluorinated surfaces is caused by a negligible surface/water electrostatic interaction. The densely packed C-F surface dipoles generate a short-range electric field that decays within the core repulsion zone of the surface and hence vanishes in regions accessible by adsorbates. As a result, water physisorption on fully F-terminated surfaces is weak (adsorption energies E-ad < 0.1 eV) and dominated by van der Waals interactions. Conversely, the near-surface electric field generated by loosely packed dipoles on mixed F/H-terminated surfaces has a considerably longer range, resulting in a stronger water physisorption (E-ad > 0.2 eV) that is dominated by electrostatic interactions. The suppression of electrostatic interactions also holds for perfluorinated molecular carbon compounds, thus explaining the prevalent hydrophobicity of fluorocarbons. In general, densely packed polar terminations do not always lead to short-range electric fields. For example, surfaces with substantial electron density spill-out give rise to electric fields with a much slower decay. However, electronic spill-out is limited in F/H-terminated carbon materials. Therefore, our ab initio results, can be reproduced and rationalized by a simple classical point-charge model. Consequently, classical force fields can be used to study the wetting of F/H-terminated diamond, revealing a pronounced correlation between adsorption energies of single H2O molecules and water contact angles. ; 138 ; Nr.12