Dear lammps users
I want to calculate some thermodynamic properties of iodine copper CuI with lammps.
But after a long time search for the inter-atomic potential between them i found the attached paper that just used iodine in its simulation.
Does any body know how to create CuI lammps potential file with knowing the potential formula between Cu-Cu and I-I?
Thank you very much
Malihe Razavi
sharif university
jp210451q.pdf (430 KB)
Dear lammps users
I want to calculate some thermodynamic properties of iodine copper CuI with
lammps.
But after a long time search for the inter-atomic potential between them i
found the attached paper that just used iodine in its simulation.
Does any body know how to create CuI lammps potential file with knowing the
potential formula between Cu-Cu and I-I?
please talk to a chemist and be enlightened about the differences
between metals, molecules and salts and the differences between a
metal-metal interaction, a molecular bond and ionic interactions.
axel.