Work function for a surface

Work function for a surface

Home Forums CRYSTAL running issues Work function for a surface

This topic contains 1 reply, has 1 voice, and was last updated by  crystal 3 years, 10 months ago.

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  • #113

    crystal
    Keymaster

    I am a PhD student and I use CRYSTAL to calculate bulk and surface properties of NiO. I’d like to define work function from my calculations. Is there any easy way to calculate work function for a surface using CRYSTAL? How is it done?
    Outi, Belgium

  • #114

    crystal
    Keymaster

    Yes, there is a relatively simple way to evaluate the work function for a surface,
    which requires the calculation of the electrostatic potential at a large distance from the surface.
    There is an on-line Tutorial about metallic systems, whose final part describes how
    to obtain the work function by means of a guided example.
    You can find it at:
    http://www.theochem.unito.it/crystal_tuto/mssc2013_cd/tutorials/index.html
    and then under the “Advanced Tutorilas” menu at “Metals: bulk and surfaces”.

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