Theoretical prediction of the fundamental properties for the ternary Li2PtH6 and Na2PtH6

Ghebouli M. A., Choutri H., Bouarissa N., Ghebouli B., Bouhemadou A., Soyalp F., ...More

JOURNAL OF SOLID STATE CHEMISTRY, vol.196, pp.498-503, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 196
  • Publication Date: 2012
  • Doi Number: 10.1016/j.jssc.2012.06.044
  • Journal Name: JOURNAL OF SOLID STATE CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.498-503
  • Van Yüzüncü Yıl University Affiliated: Yes

Abstract

Li2PtH6 and Na2PtH6 are good candidate for hydrogen storage. The structural, elastic, electronic and optical properties of Li2PtH6 and Na2PtH6 compounds have been investigated using pseudo-potential plane-wave method based on the density functional theory. Computed lattice constant and H atom positional parameter at equilibrium agree well with the available experimental data. A quadratic pressure dependence of the elastic stiffness is found. A set of isotropic elastic parameters and related properties, namely bulk and shear moduli, Young's modulus, Poisson's ratio, average sound velocity and Debye temperature are numerically estimated in the framework of the Voigt-Reuss-Hill approximation for Li2PtH6 and Na2PtH6 polycrystalline aggregate. The analyses of the band structure indicates that Li2PtH6 and Na2PtH6 are indirect gap semiconductors. The static dielectric constant and static refractive index are inversely proportional to the fundamental gap. (C) 2012 Elsevier Inc. All rights reserved.