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QuantumATK => General Questions and Answers => Topic started by: Roc on April 1, 2016, 04:18

Title: How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)
Post by: Roc 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.

Title: Re: How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)
Post by: Jess Wellendorff 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 (http://docs.quantumwise.com/tutorials/work_function_ag_100.html)

Title: Re: How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)
Post by: Umberto Martinez 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