Author Topic: Model about mismatch of lattice constant  (Read 3981 times)

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Offline yongjunwinwin

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Model about mismatch of lattice constant
« 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?)

Offline zh

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Re: Model about mismatch of lattice constant
« Reply #1 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.

Offline Anders Blom

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Re: Model about mismatch of lattice constant
« Reply #2 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.