modelling of metal ions adsorption on graphene sheet

[Monika srivastava]

Dear Sir

I want to model graphene with hydroxyl group (oh-) and adsorb metal ion how the charge is being implemented on system means first i have to model the oh- ion then adsorb it on the sheet and then model metal ion and adsorb it on the oh- adsorbed sheet is it correct way of modelling the charged system or we need to put charges during optimization of the system.

if charges need to put during optimization of the system then what i need to do, should i need to put resultant charge on the system
for example: lets say
                                  charge on OH = -1 e
                                  charge on metal ion= +3e
    then for modelling metal ion adsorption on oh- adsorbed graphene, +2e should be given in the charge box in calculator to model metal ion adsorbed oh- adsorbed graphene

[Nordland]

There is a simulation choice you have to make, and there is pro's and con's depending on how you do it.

If I were to carry out the simulation, I would add the total charge to the system. This is for me the least 'biased' simulation of the system.

[Monika srivastava]

thank you for the reply


But when i put the optimized geometry of oh- ion in the builder and move to scripter and do calculation the tool take it as neutral instead of oh- ion this  i verified through bader as well as mulliken analysis. So how I will put two ions charges one after the other like oh- ion on graphene and then say metal ion on this modeled sheet .