Abstract
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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