Refractive index for sulfur S8 molecules between graphene layers and inside graphite

Abstract

Abstract The refractive index for sulfur molecules adsorbed between graphene layers, and inside graphite is calculated. We remark some noticeable differences between the periodic system along the perpendicular direction to the graphite layers, and the system used to study a lonely sulfur molecule in interaction close to an isolated graphene layer. We obtained -0.00914 eV for the adsorption energy per sulfur atom when one S8 molecule is relaxed by means of self-consistent calculations (scf), and variable cell calculation (vcc), between two graphene layers, but we got a big positive energy 11.4954 eV for the possible insertion of the S8 molecule between a pair of more separated graphite layers, A and B (c = 7.7978 Å).