Author Topic: Modelling GraphAne  (Read 2389 times)

0 Members and 1 Guest are viewing this topic.

Offline Rajib

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: gb
  • Reputation: 0
    • View Profile
    • Rajib Chowdhury
Modelling GraphAne
« on: January 12, 2011, 01:31 »
Dear All,

I would like to know about the possibility of modelling of graphAne (fully or partly passivated hydrogen) using custom builder in ATK 2010.8.
 
Advance thanks in any feedback.

Rajib

Offline zh

  • QuantumATK Support
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Modelling GraphAne
« Reply #1 on: January 12, 2011, 16:55 »
Once the pure graphene is created using the "Custom builder", one can easily add the passivated hydrogen atoms on the top of selective carbon atoms in a manual manner, and then optimize the atomic coordinates.