title: Sc-coated Si@Al(12) as high-capacity hydrogen storage medium.
abstract: Hydrogen molecules adsorption and storage in Sc coated Si@Al(12) cluster were investigated using density functional theory methods. Scandium atoms can bind strongly to the surfaces of Si@Al(12) due to the charge transfer between Sc and Si@Al(12), and do not suffer from clustering on the substrate. Si@Al(12) cluster coated with three and four Sc atoms can adsorb 16 and 18 H(2) molecules with a binding energy of 0.28-0.63 eV/H(2), corresponding to hydrogen storage capacity of 6.0 and 6.3 wt %, respectively. The stable Si@Al(12) can be applied as one of candidates for hydrogen storage materials at ambient conditions.
authors.affiliation: School of Physics and Material Science, Anhui University, Hefei 230039, Anhui, People's Republic of China. qllufd@vip.sina.com
authors.forename: Q L
authors.initials: QL
authors.lastname: Lu
authors.forename: J G
authors.initials: JG
authors.lastname: Wan