REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY
.
This study calculated reactivity parameters of extended graphene (black graphene with D2h symmetry) and boron nitride (h-BN) (white graphene with C2v symmetry), both with dimensions of 1.0 nm2, using the density functional theory (DFT) combined with an HCTH/GGA/DNP methodology. For structural stability, we considered the criterion of obtaining positive eigenvalues in the Hessian matrix. For reactivity parameters (chemical potential, chemical hardness, gap, and electrophilic index), the HOMO and LUMO molecular orbitals were considered. Furthermore, the molecular density of states (DOS) and electrical and electronic properties were reported. The results indicate that white graphene is much more stable, but also more reactive than black graph... Ver más
1794-1237
2463-0950
12
2016-05-16
45
52
info:eu-repo/semantics/openAccess
http://purl.org/coar/access_right/c_abf2
