Surface composition of the ordered AlNi alloy

Mrozek, P.; Jablonski, A.

doi:10.1016/0167-2584(89)90572-0

Cited by 1 publication

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“…15 They find that Pt prefers the Ni sites. Previous studies have shown that the NiAl(110) surface is the closest packed, stoichiometric with equal amounts of Ni and Al in alternating rows 16 and was shown by DFT studies to be the most stable surface. 17 Recently we performed a systematic study of the adsorption of group 10 (Cu, Ag, and Au) and group 11 (Pd and Pt) transition metal (TM) monomers on the NiAl(110) surface.…”

Section: ■ Introductionmentioning

confidence: 96%

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NiAl(110) Surface as a Template for Growing Transition Metal Linear Atomic Chains: A DFT Investigation

2015

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First-principles calculations based on periodic density functional theory (DFT) have been used to investigate structural, energetic, and electronic properties of different transition metal atoms (Pd, Pt, Cu, Ag, and Au) on the NiAl(110) surface for coverages ranging from 0.25 monolayer up to completing full coverage, with special emphasis on the different possible depositions to form linear atomic chains (LAC). The analysis of the energetic contributions and electronic structure reveals that metal atoms are greatly favored to be aligned along the [001] direction to form LACs. The calculated negative work function changes are interpreted taking into account both the electronegativity and the polarizability of the deposited metal adatoms. This work function change decreases particularly for LACs along the [001] direction and, intriguingly, vanishes for Pt, suggesting an electronic behavior similar to the corresponding free-standing LAC.

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Section: ■ Introductionmentioning

confidence: 96%

“…They find that Pt prefers the Ni sites. Previous studies have shown that the NiAl(110) surface is the closest packed, stoichiometric with equal amounts of Ni and Al in alternating rows and was shown by DFT studies to be the most stable surface …”

Section: Introductionmentioning

confidence: 99%