QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yongjunwinwin on July 13, 2011, 14:26

Title: Model about mismatch of lattice constant
Post by: yongjunwinwin on July 13, 2011, 14:26

I want to construct a model that is graphene is absorbed on the metal surface but the problem I come across is that the graphene lattice is inconsistent with the metal lattice like Au, then the question is how to model such system? 

Another question is when I utilize the 'cleave' option in 'transform' panel of the builder tool to obtain Ag(111) surface of the metal, but i was confused which surface is the (111) surface (xy, yz or xz?)

Title: Re: Model about mismatch of lattice constant
Post by: zh on July 13, 2011, 16:53

The interaction between graphene and metal (such as Au) surface may be well studied in literature. Please see a paper available in the following link: http://arxiv.org/abs/1102.4543.

The norm direction of the  (111) surface of Au cleaved from VNL is placed  in default along the z-direction, i.e., the atomic layers are placed the xy plane.

Title: Re: Model about mismatch of lattice constant
Post by: Anders Blom on July 13, 2011, 21:45

Ni is one choice, it has a good lattice match to graphene (but of course, then you need to consider spin too, perhaps). Al is otherwise seen sometimes in papers.