hi,
can someone comment on the difference between passivating dangling bonds in an asymmetric supercell and using the dipole correction. Do we still need to use the dipole correction when attaching H to the atoms with dangling bonds in the bottom layer?
Thanks so much.
dipole correction
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apple
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dipole correction
Last edited by apple on Sun May 15, 2011 9:18 am, edited 1 time in total.
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tlchan
dipole correction
In principle, passivation and dipole correction are separate issues. Passivation removes the dangling bonds and surface states such that the surface can be chemically inert. Dipole correction tries to remove the long-range Coulomb dipole interaction between the periodic images owing to the imposed periodic boundary condition.
While passivation does affect the dipole of the system, the necessity of doing passivation and dipole correction should be consider separately according to your project.
While passivation does affect the dipole of the system, the necessity of doing passivation and dipole correction should be consider separately according to your project.
Last edited by tlchan on Sun May 22, 2011 10:01 am, edited 1 time in total.
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apple
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dipole correction
Thank you for your reply. You explanation was very helpful.
One have just one more question: So, by working with a very large vacuum, are the dipole effects being minimized since the interactions are reduced?
One have just one more question: So, by working with a very large vacuum, are the dipole effects being minimized since the interactions are reduced?
Last edited by apple on Mon May 23, 2011 1:54 am, edited 1 time in total.