QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: markmick on June 6, 2016, 08:47

Title: DOS and weak/strong bond strength graphs
Post by: markmick on June 6, 2016, 08:47

This is a physics question.  One goal of DOS is estimating bond strength of adsorbed species on a surface.  I'd like to see a sample of a DOS that shows weak bond strength and another that shows strong bond strength.  My physics and QM is rather weak, and DOS images would clarify the difference before I try to interpret the math. 

If I recall, I should be seeing more DOS filled below the Fermi level.  Am I on the right track?

Thanks,
Mark

Title: Re: DOS and weak/strong bond strength graphs
Post by: Jess Wellendorff on June 8, 2016, 08:48

Sounds like a Newns-Anderson type model for adsorption strength: http://fy.chalmers.se/~hellsing/Many_Body-Physics/Newns-Anderson_080210.pdf (http://fy.chalmers.se/~hellsing/Many_Body-Physics/Newns-Anderson_080210.pdf)