QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sweta on April 21, 2012, 22:37

Title: About MPSH
Post by: sweta on April 21, 2012, 22:37

Hello,

I am attaching MPSH and orbital energy of simple two probe geometry for model A, B and C. can anyone help me what we can predict from these diagrams. HOMO is localized or any thing else???? Please help me

Thanx in advance!

Title: Re: About MPSH
Post by: zh on April 24, 2012, 13:00

You may pay attention to the followings:
1. The dependence of HOMO-LUMO gap on the chemical anchors;
2. The characteristics (pi or sigma, and localization) of HOMO and LUMO;

The wave function for the 41th MPSH for model C may be not correct, because it seems to be exactly same to that of the 40th one.

By the way,  I think that it is not good to ask for help for analyzing the calculated data on this forum, except a collaboration.