QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: qweasel on February 21, 2017, 01:48

Title: How to build non-covalent graphene-metal interface?
Post by: qweasel on February 21, 2017, 01:48

In the tutorial "Graphene–Nickel interface (http://docs.quantumwise.com/tutorials/graphene_nickel/graphene_nickel.html)", Ni is covalently bonded to graphene. In reality, it does not necessarily happen. What would be the correct way to attach/couple a non-covalent electrode to graphene?

Title: Re: How to build non-covalent graphene-metal interface?
Post by: Jess Wellendorff on February 21, 2017, 08:14

Calculations indicate that graphene chemisorbs on Ni(111), i.e. forms chemical bonds, while graphene physisorbs on other metals, e.g. the noble ones. Geometry optimization with ATK-DFT and a suitable exchenge-correlation functional should show you what the graphene-electrode interface looks like.