QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Roc on March 8, 2016, 07:03

Title: How to answer the questions about the van der Waals interaction ?
Post by: Roc on March 8, 2016, 07:03

Dear everyone,
      There is  a Reviewer Comment  for such a Au-cluster-Au two-probe system, as follows,
What is  contact range of the van der Waals interaction for the cluster deposited on gold surface, and  binding energy for the Au-cluster-Au two-probe system?

Thanks.

Title: Re: How to answer the questions about the van der Waals interaction ?
Post by: Jess Wellendorff on March 8, 2016, 08:30

Sounds like the reviewer would like to see a binding-energy curve (Energy vs. Au-Cluster-Au distance), preferably using a vdW-corrected xc functional, e.g. DFT-D3. Personally, I would consider doing such analysis in a surface slab configuration instead of two-probe.