[DFTB-Plus-User] graphene melting

sandeep singh san2007iit at gmail.com
Sun Jan 27 17:17:34 CET 2013

Hi DFTB+ users,

I am trying to calculate melting behaviour of graphene. I used time
step=0.1fs and run the MD code using Anderson thermostat  upto temperature
6000K. I didnt see any defect formation (5-7 defect or Stones-Walls defect)
during melting. Is DFTB+ parameters for  carbon  bond breaking are included
in file? or anybody can suggest good thermostat or any mechanism to get
correct results.
 Thanks in advance

Sandeep Kumar Singh
PhD Student
Condensed Matter Theory Group
CGB building U 2nd floor
University of Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen

Email: SandeepKumar.Singh at ua.ac.be
san2007iit at gmail.com
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