Rojas-Nunez, J., Gonzalez, R. I., Bringa, E. M., Allende, S., Sepúlveda, P., Arancibia-Miranda, N., & Baltazar, S. E. (2018). Toward controlled morphology of FeCu nanoparticles: Cu concentration and size effects. The Journal of Physical Chemistry C, 122(15), 8528-8534. https://doi.org/10.1021/acs.jpcc.7b11556

Abstract: Bimetallic nanoparticles (NPs) can be tailored by varying the concentration of their constituent elements, resulting in novel structures and/or configurations, leading to interesting electronic, mechanical, and chemical properties. In this paper, by means of molecular dynamics calculations, we study the morphology of bimetallic FeCu NPs as a function of the Cu concentration. Our results evidence a core–shell (CS) structure for low Cu concentrations and a Janus (JN)-like morphology for high Cu content. Structural and energy characterizations were performed to determine the atomic-scale behavior of the NPs. Using a continuous model to describe immiscible components, we obtain a stability transition curve between CS and JN-like structures for several NP sizes and concentrations. Results from both methods are compared with experimental data obtained for NPs with low and high Cu content, evidencing a good agreement among the three approaches.