Theoretical exploration of Co-Pt Nanoalloys: From atomistic modeling to Ab initio calculations
Huseyin Yildirim, Gokhan Gokoglu, Haydar Arslan
article (Uluslararası, Hakemli) | Yazar(lar): Huseyin Yildirim, Gokhan Gokoglu, Haydar Arslan | Yıl: 2026 | Dergi/Kurum: MATERIALS CHEMISTRY AND PHYSICS | İndeks: WOS.SCI | DOI: 10.1016/j.matchemphys.2025.131436 | Anahtar Kelimeler: Pt-based magnetic nanoalloy, Chemical ordering, Magnetism, Electronic structure, Densit
This study aims to understand and explain how composition and shape influence the structural, energetic, electronic, and magnetic properties of ConPt55-n (n = 0-55) nanoalloys, based on calculations performed at both the Gupta and DFT levels. All global minimum structures identified at the Gupta level adopt the icosahedral motif-one of the three considered-with Co atoms preferentially occupying the inner positions and Pt atoms favoring the outer shell. The results show that the atomic arrangement of Co-Pt nanoalloys is mainly associated with the surface energy and atomic radius of Co and Pt atoms. The Co30Pt25 system has the lowest excess energy demonstrating the most stable nanocluster among all compositions. There is also a negative correlation between the number of Co-Pt bonds and the excess energy. The average d-band filling decreases and the magnetic moment increases upon increment of the Co content in the nanoalloy. A detailed analysis is presented on how the magnetic moments and electronic structures of the nanoalloys depend on their composition and geometric configuration. These insights contribute to a deeper understanding of Co-Pt nanoclusters, supporting their potential use in applications such as catalysis, magnetic storage, and spintronic devices.