Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computation

• Published in: Journal of molecular modeling 2019-01, Vol.25 (1), p.21-14, Article 21
• Main Authors: Rodríguez Juárez, A., Salazar Villanueva, M., Cortés-Arriagada, D., Chigo Anota, E.
• Format: Article
• Language: English
• Subjects: Bohr magneton; Boron nitride; Cages; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Fullerenes; Magnetic moments; Magnetic properties; Molecular Medicine; Organic chemistry; Original Paper; Polarity; Stoichiometry; Structural stability; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-018-3902-6

Computations based on density functional theory (DFT) were performed to get insights into the structural stability, electronic, and magnetic properties of fullerene-like boron nitride cages (f-like BNCs) for different B x N y chemical stoichiometry (x + y = 28). The results reveal at least metastable nanostructures for anionic charge (Q = −1) and doublet state (M = 2); furthermore, a magnetic moment of 1.0 bohr magneton is associated with them. These systems, in general, have high chemical stability due to their large values of cohesion energy, and the structural stability was corroborated by means of vibrational calculations. According to quantum descriptors, they exhibit high polarity (except to B 27 N and B 28 systems), low average chemical reactivity and average work function, and electronic behavior like semiconductors. Therefore, the properties of these systems are improved compared to the B 28 system, and thus the nonstoichiometry fullerenes can be used for more applications than the pristine one.