Hydrogen site occupation and electronic structure in the La2Ni2In intermetallic and hydrides

Authors

  • Andrea Aburto,

    1. Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, CP 04510, México, D.F. México
    Search for more papers by this author
  • Emilio Orgaz

    Corresponding author
    1. Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, CP 04510, México, D.F. México
    • Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, CP 04510, México, D.F. México
    Search for more papers by this author

Abstract

By means of electronic structure computation methods based on density functional theory, we investigated some properties of the intermetallic compounds R2Ni2In (R = La, Ce, Pr, Nd). We studied the hydrogen atom occupancy in the La2Ni2In intermetallic and we found that the available interstitial sites for hydrogen occupation can be clearly differentiated by the hydrogen site energy. Hydrogen atoms are stabilized by the Ni[BOND]H bonding interaction. This result indicates that the formation of a solid solution and eventually a hydride phase follow an enthalpic controlled order. With this information, we have investigated the formation of hydride phases in La2Ni2In. © 2012 Wiley Periodicals, Inc.

Ancillary