Hi, How does the location of Hydrogen atoms affect the bonding with Graphene sheet? when I try to bond Hydrogen atoms into Graphene sheet, (distance between H and Graphene is set as 1.70A in the readdata file)I locate those H atoms at the middle of the Graphene. The result is that the Graphene sheet disappeared. But when I randomly locate H atoms on Graphene, Graphene is fine and H atoms are pushed away slowly.
Hi, How does the location of Hydrogen atoms affect the bonding with Graphene
sheet? when I try to bond Hydrogen atoms into Graphene sheet, (distance
between H and Graphene is set as 1.70A in the readdata file)I locate those H
atoms at the middle of the Graphene. The result is that the Graphene sheet
disappeared. But when I randomly locate H atoms on Graphene, Graphene is
fine and H atoms are pushed away slowly.
you are looking at your problem from the wrong perspective.
for the simulation software, there is no hydrogen and no graphene,
there are just classical point particles with a soft interaction potential.
what happens now depends on the choice of (pairwise) potentials,
geometry and choice of simulation settings. basically, you get
out, what you put in.
axel.