Single Hydrogen binding energy on graphene surface using AIREBO and REBO

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1

Hello,

I am using the LAMMPS AIREBO and REBO potentials to calculate the binding energy of a single hydrogen atom on a non-frozen graphene sheet at the topsite (directly above a carbon atom) position. In rearching the topic I have found that a value of 1.10eV was calculated using a non-lammps 2nd generation REBO potential. Using lammps I have calculated the binding energy of the single hydrogen atom to be well over 3 times as large using both the AIREBO and then REBO potentials. I was wondering if anyone else has performed this calculation and if they obtained similar results, or if there is possibly an error in the REBO potential code resulting in this binding energy discrepency. Thanks for your time and input.

Regards,

-Justin

2

Hello,

I am using the LAMMPS AIREBO and REBO potentials to calculate the
binding energy of a single hydrogen atom on a non-frozen graphene
sheet at the topsite (directly above a carbon atom) position. In
rearching the topic I have found that a value of 1.10eV was calculated
using a non-lammps 2nd generation REBO potential. Using lammps I have
calculated the binding energy of the single hydrogen atom to be well
over 3 times as large using both the AIREBO and then REBO potentials.
I was wondering if anyone else has performed this calculation and if
they obtained similar results, or if there is possibly an error in the
REBO potential code resulting in this binding energy discrepency.
Thanks for your time and input.

which version of LAMMPS are you using?

there have been multiple updates to the AIREBO/REBO
pair styles and potential file recently.

if you haven’t done so, you should cross-check your
results with the latest version.

cheers,
axel.

3

Hi Axel,

Yes I cross-checked my results with the 27-Oct2011 version before posting to the mailing list, as I noticed the update on the AIREBO potential that occurred on the 25th of Oct.

-Justin

4

I doubt this is a bug in (AI)REBO, as it is too big.
I am guessing there is some confusion in what you
are counting as the binding energy versus what
LAMMPS (or the other code) is reporting as the energy.

Steve