First-principles calculations of structural, elastic and electronic properties of Li2B12H12

Abstract We investigate the structural, elastic and electronic properties of Li 2 B 12 H 12 using the first-principles method. Our calculations show that the lowest energy structure of Li 2 B 12 H 12 is monoclinic C2/m type. We take the monoclinic C2/m Li 2 B 12 H 12 as a representative to carry out the corresponding theoretical studies. The independent elastic constants are successfully obtained from the strain energy–strain curve calculations. The Shear and Young‘s moduli, as well as Poisson‘s ratio for ideal polycrystalline Li 2 B 12 H 12 are calculated. The shear anisotropic factors and elastic anisotropy of Li 2 B 12 H 12 are analyzed. The Debye temperature and the average elastic wave velocity are derived from theoretical elastic constants. According to the obtained results, the monoclinic C2/m Li 2 B 12 H 12 is found to be mechanically stable and brittle at zero temperature and zero pressure. Furthermore, the density of states and electron charge density distributions are studied. The insulator Li 2 B 12 H 12 is a technologically interesting indirect hydrogen storage material for further studies.