QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: Rajib on January 31, 2012, 14:01

Title: Reg. Graphyne and related structure
Post by: Rajib on January 31, 2012, 14:01

Dear ATK experts,

Would anyone please let me know to make model of Graphyne and related structures within the framework of ATK11.8.2. Please have a look the following links:

http://dx.doi.org/10.1063/1.3583507
http://dx.doi.org/10.1021/jp206751m
http://prb.aps.org/abstract/PRB/v62/i16/p11146_1

Please can someone provide me some scripts about these structures.

Many thanks

Rajib

Title: Re: Reg. Graphyne and related structure
Post by: Anders Blom on January 31, 2012, 17:30

The first link didn't work, but based on the other 2 this should be fairly straightforward to build using VNL.

I would take the benzene molecule from the Database (Molecules) and then in the Builder add some more C atoms to get the structure of the unit cell you want (as a molecule), then inscribe this in a hexagonal cell and adjust perhaps the positions so it sits nicely inside the cell.

Title: Re: Reg. Graphyne and related structure
Post by: Anders Blom on January 31, 2012, 17:39

Here's what I made in 10 minutes. Single layer graphyne, with "q" (PRB paper notation) = 1.4 Å which is the same C-C bond lenth as used in the benzene molecule. I used the optimized lattice constant also from the PRB 6.86 Å for the hexagonal cell. A 30 degree rotate was necessary to get the benzene to align properly with the axes as well.

Title: Re: Reg. Graphyne and related structure
Post by: Rajib on January 31, 2012, 19:52

Dr. Anders - Many thanks for your help