Dispersion corrections in the boron buckyball and nanotubes

Details Dispersion corrections in the boron buckyball and nanotubes Dispersion corrections in the boron buckyball and nanotubes

Mar 2012

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2012aps..aprt14003g&link_type=abstract

American Physical Society, APS April Meeting 2012, March 31-Apr 3, 2012, abstract #T14.003

Physics

Scientific paper

We have investigated structural and electronic properties of the B80 buckyball and boron nan-otubes by means of dispersion-corrected density-functional calculations. Our analysis reveals the vibrational stability for the icosahedral B80 with the inclusion of dispersion corrections, in contrast to the instability to a tetrahedral B80 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.

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