Ab-initio modelling, polarity and energetics of clean rutile surfaces in vacuum and comparison with...
Ab-initio modelling, polarity and energetics of clean rutile surfaces in vacuum and comparison with water environment
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Publisher
Bristol: IOP Publishing
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Language
English
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Bristol: IOP Publishing
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Contents
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 e...
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Full title
Ab-initio modelling, polarity and energetics of clean rutile surfaces in vacuum and comparison with water environment
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TN_cdi_proquest_miscellaneous_1744699128
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_miscellaneous_1744699128
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ISSN
1742-6596,1742-6588
E-ISSN
1742-6596
DOI
10.1088/1742-6596/371/1/012059
