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Author Topic: How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)  (Read 3175 times)

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Offline Roc

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How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)
« on: April 1, 2016, 04:18 »
Dear Sir,
    How to calculate the surace energy of TiO2 with different facets, e.g. (001),(010), and (101). Thanks.
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Offline Jess Wellendorff

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Re: How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)
« Reply #1 on: April 1, 2016, 08:44 »
Here is a great tutorial for the case of Ag(100): http://docs.quantumwise.com/tutorials/work_function_ag_100.html
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Offline Umberto Martinez

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Re: How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)
« Reply #2 on: April 1, 2016, 09:44 »
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
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