Abstract
First-principles density functional and quantum Monte Carlo calculations of light-element doped fullerenes reveal significantly enhanced molecular binding for substitutional B and Be. A nonclassical three-center binding mechanism between the dopant and is identified, which is maximized when the empty orbital of the dopant is highly localized. The calculated binding energies of is suited for reversible hydrogen storage at near standard conditions. The calculated sorption process is barrierless, which could also significantly simplify the kinetics for the storage.
- Received 11 February 2005
DOI:https://doi.org/10.1103/PhysRevLett.96.016102
©2006 American Physical Society