QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rinni on September 5, 2009, 16:54

Title: gated single electron analysis
Post by: rinni on September 5, 2009, 16:54

I want to plot vi plot of anionic and cationic molecule by adding and removing an electron. please guide what magnitude of voltage should be applied on gate so that it is equivalent to addition of an electron on the molecule.

Title: Re: gated single electron analysis
Post by: Anders Blom on September 5, 2009, 17:50

This is no simple answer to this question, however by considering it carefully, it should be possible to figure it. Since the gate introduces a rigid shift of the eigenvalues in the central region, you can study the eigenvalue spectrum, and move the levels (with the gate voltage) such that you push the HOMO above the Fermi level, or opposite (LUMO below).

It's a handwaving way, and might not work, but it's worth trying.