title: Lithium boride sheet and nanotubes: structure and hydrogen storage.
abstract: A new class of Li-B sheets, along with the related nanotubes, with a Li2B5 primitive cell has been designed using first-principles density functional theory. The dynamical stability of the proposed structures was confirmed by calculation of the soft phonon modes, and the calculated electronic structures show that all are metallic. The application of both the sheets and nanotubes for hydrogen storage has been investigated and it has been found that both of them can adsorb two H2 molecules around each Li atom, with an average binding energy of 0.152-0.194 eV per H2, leading to a gravimetric density of 10.6 wt%.
authors: Department of Physics, Hebei Normal University, and Hebei Advanced Thin Film Laboratory, Shijiazhuang 050016, Hebei, China. yliu@hebtu.edu.cn.
authors: Hong
authors: H
authors: Zhang
authors: Jing
authors: J
authors: Wang
authors: Zhi-Xue
authors: ZX
authors: Tian
authors: Ying
authors: Y
authors: Liu