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Author Topic: Silicene construction  (Read 2889 times)

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Offline marmotte

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Silicene construction
« on: October 17, 2012, 23:00 »
Dear QW,

How to create Silicene using the Builder ?

best
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Offline Anders Blom

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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
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