Open AccessRefractive index for sulfur S8 molecules between graphene layers and inside graphite
Author(s) -
J. S. Arellano,
O. Salas,
L. F. Magaña
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1221/1/012007
Subject(s) - graphene , graphite , refractive index , sulfur , molecule , perpendicular , materials science , adsorption , atom (system on chip) , layer (electronics) , molecular physics , nanotechnology , chemistry , organic chemistry , composite material , optoelectronics , geometry , mathematics , computer science , metallurgy , embedded system
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 S 8 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).