A. Gerouki et al., DENSITY-OF-STATES CALCULATIONS OF SMALL-DIAMETER SINGLE GRAPHENE SHEETS, Journal of the Electrochemical Society, 143(11), 1996, pp. 262-263
The densities of slates for the pi-band of single graphene sheets with
small diameters were calculated by employing a linear combination of
atomic orbital approach using as the basis set the carbon rho(z) atomi
c orbitals together with a modified Huckel approximation wherein the o
verlap integrals out to the fourth nearest neighbors set were included
. These densities of states were used to predict the voltage of lithia
ted carbon vs, lithium metal, an important characteristic for disorder
ed carbon used as the negative electrode in rechargeable lithium-ion b
atteries. Calculations were made for isolated single graphene sheets,
C-n, with n = 24, 54, 96, 150, and 216. The results suggested that the
lowest voltage should occur for lithiated carbon electrodes composed
of single graphene sheets with the smallest diameter (approximate to 0
.7 nm for C-24).