Yildirim, Huseyin2024-09-292024-09-2920220217-97921793-6578https://doi.org/10.1142/S0217979222500229https://hdl.handle.net/20.500.14619/6337Gupta and Density Functional Theory (DFT) calculations were performed to investigate of structural and magnetic behaviors of 19 atom FenRh19-n (n=0-19) nanoalloys. A double icosahedron structure was considered for FenRh19-n (n=0-19) nanoalloys. Significantly, the effects of Fe atom addition on the chemical ordering, stability and total magnetic moments of the nanoalloys were investigated. Local optimization results at the Gupta level show that the Fe atoms are located in the center of the double icosahedron structure and finally in the equatorial region on the surface. The mixing energy analysis obtained that Fe12Rh7 and Fe4Rh15 nanoalloys are the most stable compositions at Gupta and DFT levels, respectively. It was found that FenRh19-n (n=0-19) nanoalloys are energetically suitable for mixing at both Gupta and DFT levels. Also, the bond order parameter result is compatible with the mixing energy analysis result. The total magnetic moments of the FenRh19-n (n=0-19) nanoalloys increase with the addition of the Fe atom, which is a ferromagnetic metal.eninfo:eu-repo/semantics/closedAccessOptimizationDFTmagnetismironrhodiumArticle10.1142/S02179792225002292-s2.0-851239331673Q336WOS:000768279600009Q2