QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kumar on January 28, 2012, 17:38

Title: Transmission Spectra of Two probe model
Post by: kumar on January 28, 2012, 17:38

Hi I am new user to ATK-VNL

I have some questions related to your tutorial for molecular devices:

1. How to calculate Sulphur charge and conductance in terms of G0 by calculating transmission spectra of two probe model

2. How to calculate orbital energy by calculating MPSH


THe same parameters are also calculated in the article for your reference:

(Single molecule electron transport junctions: Charging and geometric effects on conductance

J. Chem. Phys. 125, 174718 (2006);)

Title: Re: Transmission Spectra of Two probe model
Post by: kstokbro on January 28, 2012, 23:58

Try the tutorial:
http://www.quantumwise.com/documents/tutorials/latest/MolecularDevice/index.html/
it should answer your questions

Title: Re: Transmission Spectra of Two probe model
Post by: kumar on February 8, 2012, 09:36

How to make benzene with different anchoring groups dithiocarboxylate and thiol group geometry in builder regarding two probe molecular junction??

kindly help me!