Hardcastle, TP, Brydson, RMD, Seabourne, CR et al. (2 more authors) (2012) Ab-initio modelling, polarity and energetics of clean rutile surfaces in vacuum and comparison with water environment. In: Journal of Physics: Conference Series. Electron Microscopy and Analysis Group Conference 2011, 06-09 Sep 2011, Birmingham, UK. Institute of Physics .
Abstract
All terminations of the (1x1) rutile (110), (101), (001), (100) and (111) surfaces are classified according to their electrostatic polarity. Six are found to be non-polar. The plane-wave density functional theory code CASTEP is used with a GGA-PBE exchange-correlation functional and a vacuum/material slab supercell method to calculate the surface energy density of symmetric thin rutile films with the six non-polar terminations in vacuum. The ratio of the surface energy densities of a rutile crystal with {111} and {110} facets in water is deduced using Lagrange multipliers and found to be consistent with the DFT vacuum results.
Metadata
Authors/Creators: |
|
---|---|
Copyright, Publisher and Additional Information: | © 2012 IOP Publishing Ltd. Reproduced in accordance with the publisher's self-archiving policy. |
Dates: |
|
Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) > Institute for Materials Research (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 11 Dec 2013 13:05 |
Last Modified: | 19 Dec 2022 13:25 |
Published Version: | http://dx.doi.org/10.1088/1742-6596/371/1/012059 |
Status: | Published |
Publisher: | Institute of Physics |
Refereed: | Yes |
Identification Number: | https://doi.org/10.1088/1742-6596/371/1/012059 |
Related URLs: |