Author Topic: How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)  (Read 1902 times)

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Offline Roc

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Dear Sir,
    How to calculate the surace energy of TiO2 with different facets, e.g. (001),(010), and (101). Thanks.

Offline Jess Wellendorff

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Offline Umberto Martinez

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Also, be careful with the oscillations in the surface energy you will observe as a function of the number of layers.
Here a detailed methodology is described for vicinal tio2 surfaces http://dx.doi.org/10.1063/1.4840515