Structural, electronic, and magnetic properties of Fe x Co y Pd z (x + y + z ≤ 7) clusters: a density functional theory study

  • Alejandro Varas
  • F. Aguilera-Granja
  • José Rogan
  • Miguel Kiwi
Research Paper


Transition metal alloy nanoparticles are of interest both theoretically and experimentally, particularly due to their potential technological applications, and to their novel structural and magnetic properties in the subnanometer region. Here we compute structural parameters, chemical and magnetic properties, and the fragmentation channels of Fe\(_x\)Co\(_y\)Pd\(_z\) nanoparticles, for \(x+y+z\, \le \,7\), and compare our results with macroscopic systems whenever it is feasible. We carry out density functional theory calculations, as implemented in the SIESTA code, for all possible concentrations (i.e., all x-, y-, and z-values). The seeds for the possible homotops are built using a semiempirical Gupta potential; these, and additional low coordinated conformations, are thereafter subject to reoptimization by means of the SIESTA code. To the best of our knowledge, this is the first time that such kind of calculations are performed for all the possible compositions of up to 7 atom ternary nanoclusters. We find that the binding is strongest in the FeCo-rich region and weakest for pristine Pd for all the sizes we considered. Interatomic distances in general decrease monotonically, as the FeCo region is approached. The total magnetic moment varies almost continuously over the composition range, with the large Fe moment being quenched by the addition of Pd and/or Co; however, an almost continuous range of the moments magnitude can be achieved, which allows for fine tuning magnetism by controlling the composition. As far as the fragmentation channels are concerned, for neutral, cationic, and anionic clusters, the most likely path is through atomic Pd\(^{0}\), Pd\(^{+}\), and Pd\(^{-}\), when Pd is present in the cluster. However, in the absence of Pd, the most likely fragmentation channel is through the majority element. Molecular fragmentation channels are only observed for very small cluster sizes.


Metallic nanoclusters Magnetic clusters Modeling and simulations 



This work was supported by the Fondo Nacional de Investigaciones Científicas y Tecnológicas (FONDECYT, Chile) under Grants #1160639 and 1130272 (MK and JR), and Financiamiento Basal para Centros Científicos y Tecnológicos de Excelencia-FB0807 (JR and MK). FAG acknowledges financial support from DIPC during an academic stay, and thanks Andres Vega and Carlos Balbás for helpful discussions, as well as D. Lasa from the DIPC computer center for his valuable help, and J. Limon for the support of the UASLP Computer Center.

Supplementary material

11051_2016_3554_MOESM1_ESM.pdf (3.4 mb)
Supplementary material 1 (PDF 3450 kb)


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Copyright information

© Springer Science+Business Media Dordrecht 2016

Authors and Affiliations

  1. 1.Departamento de Física, Facultad de CienciasUniversidad de ChileSantiagoChile
  2. 2.Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Física de MaterialesUniversidad del País Vasco UPV/EHUSan SebastiánSpain
  3. 3.Instituto de FísicaUniversidad Autónoma de San Luis PotosíSan Luis PotosíMexico
  4. 4.DIPC Donostia International Physics CenterSan SebastiánSpain
  5. 5.Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA)SantiagoChile

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