Theoretical investigations of the structural and electronic properties of boron nitride clusters: DFT comparison of several basis sets

Abstract

Abstract In this present study, Density Functional Theory (DFT) calculations were conducted to study the structural and electronic properties of (1,1), (2,2), (3,3), and (4,4) Boron Nitride (BN) systems. Geometry optimization calculations were carried out to find the stability of BN cluster models. The obtained structural geometries are consistent with that obtained in the previous reported results [1]. The total energies increase when the cluster sizes of BNs increase. For each cluster size of BN, the four total energy values obtained from B3LYP level of theory with employing the basis sets of 6-31++G, 6-31++G**, 6-311++G, and 6-311++G** are close to each. Moreover, our computations revealed that the gap energy values of HOMO-LUMOs in the BN cluster structures have been decreased by following its structure and dimensionality. The calculated HOMO-LUMO gaps are 5.99 eV - 7.68 eV in this study. For the diagrams of molecular electrostatic potential (MEP) surfaces, the regions around the N atoms at the center hold the highest electronegative potential, which can attract more electrons in the BN systems. With a Mulliken population analysis (MPA) scheme, all the boron atoms possess the positive charges, whereas the negative charges were found on the nitrogen atom in the BN systems.