[DFTB-Plus-User] treatment of edge dangling bonds

[Robyn.Shi at csiro.au]

Dear DFTB support,

might I ask a question about the treatment of edge dangling bonds of 2D graphene in DFTB calculation? if the edge is not terminated. Many thanks.


Dr. Hongqing Shi (Robyn)
Virtual Nanoscience Laboratory
CSIRO Materials Science & Engineering
343 Royal Parade, Parkville, VIC, 3052
Australia
T:+61-3-9662-7115, F:+61-3-9662-7145
E: robyn.shi at csiro.au<mailto:robyn.shi at csiro.au>

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