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Structure and stability of the (001) alpha-quartz surface
journal contribution
posted on 2023-06-08, 17:19 authored by T P M Goumans, Adrian Wander, Wendy BrownWendy Brown, C Richard A CatlowThe structure and surface energies of the cleaved, reconstructed, and fully hydroxylated ( 001) alpha-quartz surface of various thicknesses are investigated with periodic density functional theory (DFT). The properties of the cleaved and hydroxylated surface are reproduced with a slab thickness of 18 atomic layers, while a thicker 27-layer slab is necessary for the reconstructed surface. The performance of the hybrid DFT functional B3LYP, using an atomic basis set, is compared with the generalised gradient approximation, PBE, employing plane waves. Both methodologies give similar structures and surface energies for the cleaved and reconstructed surfaces, which validates studying these surfaces with hybrid DFT. However, there is a slight difference between the PBE and B3LYP approach for the geometry of the hydrogen bonded network on the hydroxylated surface. The PBE adsorption energy of CO on a surface silanol site is in good agreement with experimental values, suggesting that this method is more accurate for hydrogen bonded structures than B3LYP. New hybrid functionals, however, yield improved weak interactions. Since these functionals also give superior activation energies, we recommend applying the new functionals to contemporary issues involving the silica surface and adsorbates on this surface.
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Publication status
- Published
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- Published version
Journal
Physical Chemistry Chemical PhysicsISSN
1463-9076Publisher
R S C PublicationsExternal DOI
Issue
17Volume
9Page range
2146 - 2152Department affiliated with
- Chemistry Publications
Full text available
- Yes
Peer reviewed?
- Yes
Legacy Posted Date
2014-07-23First Open Access (FOA) Date
2014-07-23First Compliant Deposit (FCD) Date
2014-07-23Usage metrics
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