« previous next »
Pages: [1]   Go Down

Author Topic: Rippled graphene sheet  (Read 3110 times)

0 Members and 1 Guest are viewing this topic.

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Rippled graphene sheet
« on: November 8, 2012, 11:56 »
Dear Sir,
If we want to twist / introduce ripples in a sheet of 2-D material, then how should we proceed?  For nanoribbon there are some codes/ plugins available here, but how to implement a rippled graphene sheet of say 10nmx10nm?
Logged

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5575
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: Rippled graphene sheet
« Reply #1 on: November 8, 2012, 12:28 »
The plugins at http://quantumwise.com/forum/index.php?topic=1791.0 are not designed only for nanoribbons, they work fine for sheets too.
Logged

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Re: Rippled graphene sheet
« Reply #2 on: November 8, 2012, 13:55 »
Do these plugins treat the rippled system as a new supercell or do they just include the perturbations in the TB model ?
Logged

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5575
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: Rippled graphene sheet
« Reply #3 on: November 8, 2012, 13:57 »
The plugins are builder plugins, they change the coordinates of the atoms. Whether or not a TB model captures the effects of the rippling depends largely on the quality of the model, if it is sensitive to changes in distance (and perhaps angle) of the bonds.
Logged
Pages: [1]   Go Up
« previous next »