BCN sheet for molecular dynamics

tuf6... at temple.edu tuf6... at temple.edu
Tue Apr 4 21:29:32 UTC 2017


Hello CP2K User,
I am looking for the input file/parameters format for my boron-nitrogen 
doped graphene (BCN) nanosheet where B and N are in equal number (like 
100-C, 10-B, 10-N). I have files from my liquids like water and methanols 
but for solids, what I need in specific as I am interested in the rippling 
of sheet as well as the vibrational analysis (phonons) and other mechanical 
properties.
Any help is highly appreciated.

Thank you 
Vivek
Temple University, USA 
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