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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.)

Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

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Zornio, Bruno Fedosse [1] ; da Silva, Edison Zacarias [2] ; San-Miguel, Miguel Angel [1]
Total Authors: 3
[1] Univ Estadual Campinas, Inst Chem IQ, Dept Phys Chem, BR-13084862 Sao Paulo - Brazil
[2] Univ Estadual Campinas, Inst Phys Gleb Wataghin IFGW, BR-13083859 Sao Paulo - Brazil
Total Affiliations: 2
Document type: Journal article
Source: ACS OMEGA; v. 3, n. 8, p. 8819-8828, AUG 2018.
Web of Science Citations: 0

Metallic nanoalloys are essential because of the synergistic effects rather than the merely additive effects of the metal components. Nanoscience is currently able to produce one-atom-thick linear atomic chains (LACs), and the NiAl(110) surface is a well-rested template used to build them We report file first study based on ab initio density functional theory methods of one-dimensional transition metal (TM) nanoalloys (i.e., LACs) grown on the NiAl(110) surface. This is a comprehensive and detailed computational study of the effect of alloying groups 10 and 11 metals (Pd, Pt, Cu, Ag, and Au) in LACs supported on the NiAl(110) surfaces to elucidate the structural, energetic, and electronic properties. From the TM series studied here, Pt appears to be an energy-stabilization species; meanwhile, Ag has a contrasting behavior. The work function changes because the alloying in LACs was satisfactorily explained from the explicit surface dipole moment calculations using an ab initio calculation-based approach, which captured the electron density redistribution upon building the LAC. (AU)

FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 15/19709-5 - Theoretical studies on the formation of metallic silver nanostructures by electronic irradiation in ternary metal oxides
Grantee:Miguel Angel San Miguel Barrera
Support type: Regular Research Grants