THE ELECTRONIC AND MAGNETIC STRUCTURES OFTMAl5H12SYSTEMS

A. A. Mubarak ()
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A. A. Mubarak: Physics Department, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, Saudi Arabia

Surface Review and Letters (SRL), 2013, vol. 20, issue 03n04, 1-8

Abstract: This study presents anab initioinvestigation of the interaction ofAl5H12with the alloying transition elements (TM) in theTMAl5H12(TM=Ti,V,Fe,CoandNi). Hydrogen atoms are found to prefer the tetrahedral sites in the fccAlbulk system with a binding energy that is more energetically favored than octahedral sites by 0.17 eV. AbsorbedHatoms inAlincrease the lattice constant and decrease the cohesive energy by 13.8% and 32.7%, respectively. The present values of theH–Hbond length (0.75 Å) and the dissociation energy ofH2(4.47 eV) are in good agreement with the previously measured values. The binding energy ofHatoms inTiAl5H12system is higher than the other studied systems due to the hybridization between s-state ofHand d-state ofTiatom. The magnetic moments ofFeinFeAl5H12system andNiinNiAl5H12system are enhanced as compared to the dehydrogenated system.

Keywords: DFT; magnetic moment; hydrogen; binding energy (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1142/S0218625X1350025X

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