Dear LAMMPS developers,
My colleagues and I would like to thank you for adding our potential for the interlayer interaction of graphene layers to LAMMPS (https://docs.lammps.org/pair_lebedeva_z.html). We are very happy that it is now available to the large LAMMPS community.
We wonder, however, if it could be possible to correct a few things in the parameter file CC.Lebedeva and description of the potential on the webpage.
First of all we would be grateful if you could cite the papers where the potential was first published (Lebedeva1 and Lebedeva2):
(Lebedeva1) I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik and B. V. Potapkin, Phys. Chem. Chem. Phys. 13, 5687–5695 (2011).
(Lebedeva2) I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik and B. V. Potapkin, Physica E: Low-dimensional Systems and Nanostructures, 44, 949–954 (2012).
In the paper that is currently cited on the webpage (Phys. Rev. B, 84, 245437), we used this potential but it was not described in detail. Therefore, we do not see the need to cite that paper here.
It could be also great if you could mention on the webpage that the parameter file CC.Lebedeva contains two sets of parameters from (Popov1) and (Koziol1):
(Popov1) A.M. Popov, I. V. Lebedeva, A. A. Knizhnik, Y. E. Lozovik and B. V. Potapkin, Chem. Phys. Lett. 536, 82–86 (2012).
(Koziol1) Z. Kozioł, G. Gawlik and J. Jagielski, Chinese Phys. B 28, 096101 (2019).
Note that the second set of parameters (Koziol1) was obtained for high-pressure conditions and is not adequate for normal conditions. Therefore, we think that the first set of parameters (Popov1) should be used by default. Also we have fixed a mistake in this set of parameters in the parameter file CC.Lebedeva and added the proper references to our papers. Please find the corrected version of the parameter file enclosed.
Then there are a couple of misprints in the equations on the webpage. In the first equation, the sums should be for all i and all j not equal to i (not “i not equal to j”). In the second line of the second equation, a closing brace is missing before the first exponent.
We also find somewhat confusing this phrase: “The parameter file (e.g. CC.Lebedeva), is intended for use with metal units, with energies in meV” because it sounds like metal units correspond to energies in meV. Maybe it would be better to say something like: “The parameter file (e.g. CC.Lebedeva) is intended for use with metal units. It should be noted, however, that the energy parameters in the parameter file are in meV, the same as in papers (Lebedeva1, Lebedeva2, Popov1, Koziol1).”
To explain better how the potential should be used, the following note could be added: “The Lebedeva potential is intended for the description of the interlayer interaction between graphene layers. To perform a realistic simulation, this potential must be used in combination with an intralayer potential such as AIREBO or Tersoff potentials. To keep the intralayer properties unaffected, the interlayer interaction within the same layers should be avoided. This can be achieved by assigning different types to atoms of different layers (e.g. 1 and 2 in the examples above).”
Best regards,
Irina Lebedeva,
CIC nanoGUNE BRTA,
Avenida de Tolosa 76,
San Sebastian 20018,
Spain
CC.Lebedeva (892 Bytes)