Abstract
The electronic structure and energetics of LaNi 5, its hydrogen solution (α-La 2Ni 10H) and its hydride (β-La 2Ni 10H 14) were investigated by means of the tight-binding linear muffin-tin orbital method within the atomic sphere approximation (TB-LMTO-ASA). Preferred site occupation of the absorbed hydrogen atoms was investigated in terms of the charge density of the interstitial sites and the total energy, both of which indicate that the 6m site in the P6/ mmm symmetry is the most preferred. A negative heat of formation of La 2Ni 10H 14 was obtained after optimising the kinetic energy of the electrons outside the atomic spheres and the interstitial sphere radii.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
