Open AccessReduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study
Author(s) -
Niraj Kumar,
Bhavna Pal,
Sandeep Chaudhary,
Devendra Singh,
Devesh Kumar
Publication year - 2020
Publication title -
french-ukrainian journal of chemistry
Language(s) - English
Resource type - Journals
ISSN - 2312-3222
DOI - 10.17721/fujcv8i1p167-173
Subject(s) - graphene , polarizability , oxide , diamagnetism , oxygen , dipole , paramagnetism , materials science , magnetic moment , chemistry , atomic physics , molecular physics , condensed matter physics , nanotechnology , molecule , physics , magnetic field , organic chemistry , quantum mechanics , metallurgy
The present work focused on the reduced graphene oxide contains a minimum of six oxygen atoms for the higher dipolar strength. The ionization potential and electron affinity decreased only for the six oxygen atoms based graphene. The six oxygen atoms based graphene have the highest dipole moment. The reduced graphene has 0.25 eV bandgap, which is very suitable for electron transfer. The six oxygen atoms based graphene leads to the least gauge including atomic orbital (GIAO) rotational tensor; however, it has the highest isotropic polarizability difference, diamagnetic susceptibility tensor difference, paramagnetic susceptibility tensor difference, and total susceptibility. The C-C bond length has increased only for the six oxygen atoms based graphene.