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Author Topic: surface energy of ni (100) surface  (Read 3251 times)

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Offline ashish

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surface energy of ni (100) surface
« on: April 25, 2018, 09:57 »
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How to calculate surface energy of Ni (100) surface as given in research paper.

https://pubs.acs.org/doi/abs/10.1021/jp404569m

Thanks
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Offline Petr Khomyakov

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Re: surface energy of ni (100) surface
« Reply #1 on: April 25, 2018, 10:56 »
Please could you be more specific on your issue? You can calculate the surface energy as described in the theory section in the paper, using the DFT-obtained total energies. In QuantumATK, you can calculate the total energy, see https://docs.quantumwise.com/manuals/Types/TotalEnergy/TotalEnergy.html.
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