« previous next »
Pages: [1]   Go Down

Author Topic: Silicene construction  (Read 2888 times)

0 Members and 1 Guest are viewing this topic.

Offline marmotte

  • Heavy QuantumATK user
  • ***
  • Posts: 63
  • Country: sa
  • Reputation: 0
    • View Profile
Silicene construction
« on: October 17, 2012, 23:00 »
Dear QW,

How to create Silicene using the Builder ?

best
Logged

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: Silicene construction
« Reply #1 on: October 17, 2012, 23:13 »
Easiest way I found is

  • Take graphene from the database
  • Change atoms to Si
  • Change lattice parameters to match silicene - keep fractional coordinates!
  • Break the symmetry - move the atoms out of the same layer (Z-coordinate). Either take a value from literature, or shake it and then run a full DFT optimization
Logged
Pages: [1]   Go Up
« previous next »