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

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

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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).

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Author Biographies ##ver##

Vianeis De Jesús Araujo Contreras, Universidad de la Guajira

Lic. En química y biología, Doctora en química. Docente tiempo completo Universidad de la Guajira. Miembro del Grupo de Investigación GIFES

Olga Lucía Castellano

Lic. En química. Doctora en química y física, Investigadora en PDVSA-Intevep. El Tambor, Los Teques, Venezuela

Samuel Eligio Sambrano Rojas, Universidad de La Guajira

Lic. En física y matemáticas, Magister en ciencias físicas y aplicadas. Docente tiempo completo Universidad de La Guajira. Miembro del grupo de Investigación GIFES

Ramón De Jesús Bertel Palencia, Universidad de La Guajira

Lic. En matemáticas, Magister en ciencias físicas y aplicadas. Docente tiempo completo Universidad de La Guajira. Miembro del grupo de Investigación GIFES