Charged molecule

[marmotte]

Dear all,

I need your advice, I'd like to put charges on a molecule, I mean add a charge on an atom of the molecule.

Thanks

[Anders Blom]

You can just add charge via the "charge" keyword to the calculator, see http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.lcaocalculator.html. This charge is delocalized throughout the molecule (and it only works for an isolated molecule, not one you have placed in a device).

If you want to charge a molecule in a device, you should first think about what the physical mechanism would be that allows the molecule to be charged, and not lose the charge through the coupling to the electrodes. But it is possible to add charge to the central region either by adding an electrostatic gate, or by adding a compensation charge of the opposite sign to a particular atom. See http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.atomiccompensationcharge.html.