Physical adsorption of N-containing heterocycles on graphene-like boron nitride-carbon heterostructures: A DFT study

Publication date: 1 October 2017 Source:Computational and Theoretical Chemistry, Volume 1117 Author(s): Igor K. Petrushenko, Konstantin B. Petrushenko We have studied the physical adsorption of benzene and five different N-containing organic heterocycle molecules on graphene-like boron nitride-carbon heterostructures (GBNCHs) by using dispersion-corrected density functional theory (DFT-D3). Three different initial configurations for each of the studied molecules have been taking into account to find the energetically favorable position of adsorption. It has been shown that the centers of the aromatic rings are preferably located above the electron-abundant sites. Adsorption energies (Ea) for all studied molecules have been obtained, and it has been shown that Ea for pyridazine is maximal. Electronic properties of functionalized GBNCHs have also been obtained. DFT calculations show that upon the physisorption all the studied molecules, except pyridazine, introduce very little changes in the HOMO-LUMO gap of GBNCHs. Thus, the physisorption of N-containing heterocycle molecules on the GBNCH surface through van der Waals interactions represents a simple method to add arbitrary functionality to GBNCH, preserving its electronic properties undisturbed. Graphical abstract

Source: Computational and Theoretical Chemistry - August 24, 2017 Category: Chemistry Source Type: research