Dispersion corrections in the boron buckyball and nanotubes

摘要

We have investigated structural and electronic properties of the B_(80) buckyball and boron nanotubes by means of dispersion-corrected density-functional calculations. Our analysis reveals the vibrational stability for the icosahedral B_(80) with the inclusion of dispersion corrections, in contrast to the instability to a tetrahedral B_(80) with puckered capping atoms from preceding density-functional theory calculations. Similarly, the dispersion-corrected density-functional calculations yield non-puckered boron nanotube conformations and an associated metallic state for zigzag tubes. Our study indicates that the incorporation of long-range dispersive interactions is particularly important to the structural and electronic properties of boron fullerenes and nanotubes.