QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: david888 on August 16, 2017, 08:34

Title: Pentagraphene sheet/nanotube
Post by: david888 on August 16, 2017, 08:34

Hello Folks,

How to make a pentagraphene sheet using VNL? Is it possible to make a pentagraphene nanotube?

Thanks,

Kind regards,

Title: Re: Pentagraphene sheet/nanotube
Post by: Petr Khomyakov on August 16, 2017, 16:03

Regarding the pentagraphene, you may, in principle, use the Crystal Builder to build the pentagraphene structure, see more details on the Crystal Builder at http://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html. In the Crystal Builder, you would be able to manually set the unit cell lattice vectors, as well as the atomic positions for carbon atoms in the unit cell. For getting all that information about the actual structure, I guess you may use some published work where the unit cell structure of pentagraphene is reported, e.g., take a look at https://www.nature.com/articles/srep22672.