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Density Functional Study on the Adsorption of 5‑Membered N‑Heterocycles on B/N/BN-Doped Graphene: Coronene as a Model System
journal contribution
posted on 2018-12-06, 09:13 authored by Bapan Saha, Pradip Kr. BhattacharyyaAdsorption
of seven 5-membered N-heterocycles on B/N/BN-doped graphene
(with coronene as a model system) has been studied using density functional
theory (DFT). The geometry of the complexes validated the involvement
of both π···π stacking and N–H···π
interaction in the adsorption process. The stability of the complexes
is measured in terms of stabilization energy, and the results suggested
that the complexes are stable enough (stabilization energies are in
the range of 7.61–14.77 kcal mol–1). Studies
confirmed the stability of complexes in the solvent phase too irrespective
of the dielectric of the solvent. Dispersive force is the major mode
of interaction in stabilizing the complexes. Natural bond orbital
analysis indicated a small contribution from electrostatic and covalent
interactions. Thermochemical analysis revealed that the complexation
is exothermic in nature and favorable at a lower temperature. Adsorption
of N-heterocycles exerts a nominal impact on the electronic properties
of the undoped/doped graphene. The study presents a simple approach
to introduce an arbitrary functionality to undoped/doped graphene
by preserving its electronic properties.