[QE-developers] defining ions charges for QE-ESM-bc1
kanka at ufe.cz
Wed Jan 8 20:46:48 CET 2020
Dear QE-ESM developers,
ESM with bc1 is fine for the investigation of changes in the working functions of gold electrodes functionalized with
self-assembled monolayers (SAM) of alkanethiols. For characterizations of the modified electrodes
is useful to include also the SAM/aqueous solution interface. When pH of the solution is increased to 8,
the SAM monolayer is deprotonated and becomes negatively charged which is compensated contra-ions in solution arising
from dissociated protons (RCOOH + H2O > RCOO- + OH3+). The increased dipole over the SAM/solution contributes
to a total surface dipole and therefore effects the work function.
The problem is how to set the charges of COO- and OH3+ ions when in the input file is possible to define only a total charge
(here it is 0 which should allow to use bc1).
Institute of Photonics and Electronics
Czech Academy of Sciences
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