Hello to all:
I'm trying to simulate the interaction between two-layer graphene nanoribbons with one edge of hydrogen-termination at the temperature of 300K. I used two approaches. Firstly, I used pair_style airebo with E-LJ option switched on. When it runs after 40 ps, some decfect occurs in the structure,where two layers of graphene nanoribbons are divided into several layers. But, it is puzzling that there are few changes in the total energy with the time evolution. I guess the problem may be in the LJ option. So, I tried the pair_style hybrid/overlay lj/cut 10.2 airebo 3.0 0 0 to describe the interaction between C-C,C-H,H-H. The result makes me upset since the structure is completely diverged just after minimization. Has anyone encountered similar problems or has any idea why things are like that?
Best regards to all,
Lan