DOI: 10.1063/1.2897435. Structural motifs, mixing, and segregation effects in 38-atom binary clusters

Structural motifs, mixing, and segregation effects in 38-atom binary clusters

10.1063/1.2897435

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Thirty eight–atom binary clusters composed of elements from groups 10 and 11 of the Periodic Table mixing a second-row with a third-row transition metal (TM) (i.e., clusters composed of the four pairs: Pd–Pt, Ag–Au, Pd–Au, and Ag–Pt) are studied through a combined empirical-potential (EP)/density functional (DF) method. A “system comparison” approach is adopted in order to analyze a wide diversity of structural motifs, and the energy competition among different structural motifs is studied at the DF level for these systems, mainly focusing on the composition 24-14 (the first number refers to the second-row TM atom) but also considering selected motifs with compositions 19-19 (of interest for investigating surface segregation effects) and 32-6 (also 14-24 and 6-32 for the Pd–Au pair). The results confirm the EP predictions about the stability of crystalline structures at this size for the Au–Pd pair but with decahedral or mixed fivefold-symmetric/closed-packed structures in close competition with fcc motifs for the Ag–Au or Ag–Pt and Pd–Pt pairs, respectively. Overall, the EP description is found to be reasonably accurate for the Pd–Pt and Au–Pd pairs, whereas it is less reliable for the Ag–Au and Ag–Pt pairs due to electronic structure (charge transfer or directionality) effects. The driving force to core-shell chemical ordering is put on a quantitative basis, and surface segregation of the most cohesive element into the core is confirmed, with the exception of the Ag–Au pair for which charge transfer effects favor the segregation of Au to the surface of the clusters.

Bibliography

Paz-BorbÃ³n, L. O., Johnston, R. L., Barcaro, G., & Fortunelli, A. (2008). Structural motifs, mixing, and segregation effects in 38-atom binary clusters. The Journal of Chemical Physics, 128(13).

Authors 4

Lauro Oliver Paz-Borbón (first)
Roy L. Johnston (additional)
Giovanni Barcaro (additional)
Alessandro Fortunelli (additional)

References 46 Referenced 149

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Dates

Type	When
Created	17 years, 4 months ago (April 7, 2008, 8:18 p.m.)
Deposited	2 years ago (Aug. 3, 2023, 11:29 p.m.)
Indexed	3 weeks, 2 days ago (July 30, 2025, 6:51 a.m.)
Issued	17 years, 4 months ago (April 7, 2008)
Published	17 years, 4 months ago (April 7, 2008)
Published Online	17 years, 4 months ago (April 7, 2008)
Published Print	17 years, 4 months ago (April 7, 2008)

Funders 0

None

BibTeX

@article{Paz_Borb_n_2008, title={Structural motifs, mixing, and segregation effects in 38-atom binary clusters}, volume={128}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2897435}, DOI={10.1063/1.2897435}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Paz-Borbón, Lauro Oliver and Johnston, Roy L. and Barcaro, Giovanni and Fortunelli, Alessandro}, year={2008}, month=apr }

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