Relative stability of boron fullerenes: A dispersion-corrected density-functional study

Details Relative stability of boron fullerenes: A dispersion-corrected density-functional study Relative stability of boron fullerenes: A dispersion-corrected density-functional study

Mar 2012

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2012aps..aprt14004r&link_type=abstract

American Physical Society, APS April Meeting 2012, March 31-Apr 3, 2012, abstract #T14.004

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We have studied the stability of various boron fullerene structures via dispersion-corrected desity-functional calculations. Our results reveal that the energy order of fullerenes strongly depends on the exchange-correlation functional employed in the calculation. A systematic study elucidates the importance of incorporating dispersion forces to account for the intricate interplay of two and three centered bonding in boron nano-structures. Futhermore, the inclusion of dispersion correction stabilizes high symmetry conformations that are vibrationaly unstable in the preceding density-functional calculations. We also discuss the use of graphics unit processor accelerated algorithms for the calculations.

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