Abstract
The energetic stability, electronic and magnetism of the MAl, M3Al alloy (M = Fe, Ni) and variant surfaces of MAI (001) with and without hydrogen atoms are investigated by utilizing DFT and GGA as the exchange-correlation potential. All presented alloys with and without the H atom absorption is found elastically and thermodynamically stable. The calculated absorption energy shows that H is more energetically stable in the bridge and octahedral site in MAl and M3Al alloys, respectively. Hydrogen atoms absorption is expanded and brittle the studied host alloys. The ability of absorption of H atom at more than one site in the MAl alloy is found energetically and thermodynamically stable. The H adsorption on the variant surfaces of MAl (001) is predicted too. Fourfold and top sites are found more energetically stable to adsorbed the H atom on the above surface layer of H/MAl-M and H/MAl-Al, respectively. The obvious changes are observed in the interlayer spacing for studied surfaces which yields to decrease the LDOS and magnetic moments of the surface and subsurface layers. (C) 2015 Elsevier B.V. All rights reserved.