Author Topic: How to build non-covalent graphene-metal interface?  (Read 2598 times)

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Offline qweasel

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How to build non-covalent graphene-metal interface?
« on: February 21, 2017, 01:48 »
In the tutorial "Graphene–Nickel interface", 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?

Offline Jess Wellendorff

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Re: How to build non-covalent graphene-metal interface?
« Reply #1 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.