Computational study on the functionalization of BNNC with pyrrole molecule. (May 2018)

• Record Type: Journal Article
• Authors: Payvand, Akram; Tavangar, Zahra
• Is Part Of: Superlattices and microstructures. Volume 117(2018)
• Page Start: 373
• Page End: 381
• Publication Date: 2018-05
• Subjects: Borone nitride nanocones -- Pyrrole -- Adsorption energy -- Density functional theory -- NICS -- Functionalization; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2018.03.047
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: The functionalization of the boron nitride nanocone (BNNC) by pyrrole molecule was studied using B3LYP/6-311+G(d) level of theory. The reaction was studied in three methods in different layers of the nanocone: Diels-Alder cycloaddition, quartet cycloaddition and the reaction of the nitrogen atom of the pyrrole molecule with the boron or nitrogen atom of the BNNC. Thermodynamic quantities, Chemical hardness and potential and electrophilicity index of the functionalized BNNC were studied. The results show that the tip of nanocone has a higher tendency for participation in the reaction and the most favorable product of the reaction between BNNC and pyrrole molecule is produced from the reaction of N atom of pyrrole with the B atom of BNNC. The reaction decreases the energy gap value which leads to increasing the reactivity and conductivity of functionalized nanocone. The calculated NICS values confirm the aromaticity in the pristine nanocone as well as in the functionalized nanocone. Highlights: Three varying methods of reaction on different types of bonds were investigated. The BNNC's tip has the strongest tendency to various reactions. The NICS was calculated along the parallel, vertical, and angled bonds. The calculated NICSs confirm the aromaticity in the BNNC and functionalized BNNC. Most favored product is produced from reaction of N of pyrrole with B of BNNC.