QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: researcher on January 4, 2013, 10:29

Title: Benzene Single Electron Transistor
Post by: researcher on January 4, 2013, 10:29

Sir
In the SET environment the charging energies in the paper titled "First-principles modelling of molecular
single-electron transistors" by Stokbro sir and the values given in the Benzene SET manual by ATK are different.
as per the paper by sir stokbro
SET 7.70 5.41 -2.26 -4.88 were ionization energies and electron affinities

and as per the manual it is

+2 -10.17
+1 -7.5
0   -7.5
-1  2.35
I shall be awaiting your reply
Regards
Researcher


Please do reply
Regards
researcher

Title: Re: Benzene Single Electron Transistor
Post by: kstokbro on January 9, 2013, 07:23

In the tutorial the charging energy is:
-10.17 -7.5 0.1 2.35

In the paper we report the ionization energies which is defined as -charging energy, thus the charging energies are
-7.70 -5.41 2.26 4.88

These are different from the tutorial, and the calculation in the paper is not correct, we used an alpha version of ATK which had a bug. We should make an errata to the paper.