REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY

Vianeis De Jesús Araujo Contreras, Olga Lucía Castellano, Samuel Eligio Sambrano Rojas, Ramón De Jesús Bertel Palencia

Abstract


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 graphene. This is due to the values obtained for chemical hardness (1.157 eV and 0.329 eV, respectively), chemical potential (2.39 eV and 3.85 eV, respectively), and gap (2.313 eV and 0.657 eV, respectively). The electrophilic index values indicate that black graphene could adsorb molecules on its surface preferentially through physisorption (ε = 0.0 eV), while white graphene could be more suitable for chemisorption given the observed non-zero values (ε = 0.28 eV).

Keywords


Graphene, boron nitride, density functional theory, molecular orbitals, reactivity parameters.

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