[QE-users] ESM bc1, contra-ions charges

[Kaňka Jiří]

Dear colleagues,

I would like to use QE ESM for a study of an effect of deprotonation of self-assembled monolayer of alkanethiols adsorbed on gold surface in aqueous solution (with pH = 8)
on the system work function and electrode surface charge.  It is described as RCOOH + H2O  -.> RCOO- + OH3+, creating an electrical double-layer at the SAM/solution interface.
The deprotonation causes a SPR red-shift and I am trying to explain it.  As the system is neutral I can use ESM with bc1.
Could you please advise me how to introduce the charges of RCOO- and OH+ ions.
Thank you.

Best regards,
Jiri Kanka
Optical biosensors dpt.
Institute of Photonics and Electronics
Czech Academy of Sciences
Prague

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