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I am wondering how to calculate charged nanowire with surface defect.
I made Si-nanowire geometry along z-axis and passivated the surface with hydrogen.
To make surface dangling bond, I remove one of the hydrogen atoms.
Then, in order to calculate the energy of charged nanwire, I inserted the tag, NELECT.
For example,
+1 charged nw, NELECT = (number of Neutral charge) - 1
-1 charged nw, NELECT = (number of Neutral charge) + 1

My question is whether I should insert the tag about Monopole, Dipole and Quadrupole corrections such as IDIPOL, DIPOL for my calculation on the charged nanowire with surface dangling bond.


I will be very happy to see any comments on the calculation of charged nanowire.

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