Bond Force Constants and Bulk Modulus of Strongest Boron Nitride Fullerenes

For the first time, dedicated stretching bond force constant ( k r ), and bulk modulus () of small boron nitride fullerenes (BNFLs) or B x N x cages ( x = 12, 16, 20, 24, and 36) are determined using density functional theory (DFT). The results indicate that for the set of selected BNFLs, their k r and values are found to be within the ranges 5.139–5.738 mdyn Å −1 and 0.645–1.217 TPa respectively. The behavior of the mechanical properties of BNFLs shows that k r values increase for larger BNFLs, whereas the predicted values increase with decreased BNFL diameters. It is notable to find that some values for these properties are found with magnitudes greater than those reported for some carbon nanostructures. The k r and values predicted by DFT can be used as an input for structural models to describe the elastic behavior of BNFLs, contributing to the understanding of the mechanical properties of BNFLs and potentiating their applications in various areas of nanotechnology.