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Structure and stability of the (001) alpha-quartz surface

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posted on 2023-06-08, 17:19 authored by T P M Goumans, Adrian Wander, Wendy BrownWendy Brown, C Richard A Catlow
The 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.

History

Publication status

  • Published

File Version

  • Published version

Journal

Physical Chemistry Chemical Physics

ISSN

1463-9076

Publisher

R S C Publications

Issue

17

Volume

9

Page range

2146 - 2152

Department affiliated with

  • Chemistry Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2014-07-23

First Open Access (FOA) Date

2014-07-23

First Compliant Deposit (FCD) Date

2014-07-23

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