RESUMO
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 BxNy 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 B27N and B28 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 B28 system, and thus the nonstoichiometry fullerenes can be used for more applications than the pristine one.
RESUMO
Using first principles calculations, we investigate the electronic properties of a new boron nitride based system, the graphene-like boron nitride oxide. We use the Density Functional Theory as implemented in the DMOL3 code, employing the LDA (PWC) and GGA (PBE) for the exchange-correlation term. The atomic sheets are modeled through the (N27B27H17 + (OH)3 + COOH + O) cluster, considering two cases, the OH and carboxylic groups bonded to the nitrogen atom and then bounded to boron atom. Both systems are structurally stable and the gap between the HOMO and LUMO are 1.24 y 2.36 eV, respectively, smaller than the boron nitride sheet (4.84 eV). Moreover, when the carboxylic group is bonded to the nitrogen atom, the system presents high polarity, compared with graphene oxide and with the another configuration.