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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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San-Miguel, Miguel A. [1] ; Amorim, Edgard P. M. [2] ; da Silva, E. Z. [3]
Total Authors: 3
[1] Univ Estadual Campinas, UNICAMP, Inst Chem, BR-13083970 Campinas, SP - Brazil
[2] Univ Estado Santa Catarina, Dept Fis, BR-89219710 Joinville, SC - Brazil
[3] Univ Estadual Campinas, UNICAMP, Inst Phys Gleb Wataghin, BR-13083859 Campinas, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Journal of Physical Chemistry C; v. 119, n. 5, p. 2456-2461, FEB 5 2015.
Web of Science Citations: 2

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. (AU)

FAPESP's process: 10/16970-0 - Computational modeling of condensed matter: a multiscale approach
Grantee:Alex Antonelli
Support type: Research Projects - Thematic Grants
FAPESP's process: 13/02032-7 - Theoretical study of nanostructures and complex materials
Grantee:Edison Zacarias da Silva
Support type: Research Grants - Visiting Researcher Grant - International