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• W2051454763 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." @default.
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• W2051454763 date "2012-07-02" @default.
• W2051454763 modified "2023-10-14" @default.
• W2051454763 title "Ab-initio modelling, polarity and energetics of clean rutile surfaces in vacuum and comparison with water environment" @default.
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• W2051454763 doi "https://doi.org/10.1088/1742-6596/371/1/012059" @default.
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