Poly-icosahedral Co–Fe–Pd nanoalloy: Isomerism effect on the structural and magnetic properties from DFT

Understanding the shape effect on the structural, energetic, magnetic, and pressure properties of the 38 atom-Co-Fe-Pd nanoalloys using Gupta and DFT calculations

“…As a result, from figures 1 and 2, we can see that Fe and Pd atoms prefer to be located on the surface, and Co atoms prefer to be located at inner sites. Consistent with the literature, these results promote the segregation phenomenon determined by the properties of atoms, such as atomic radius, cohesive energy, and surface energy [16,[45][46][47]. Co atoms prefer to be located in the inner sites because their atomic radius is smaller than Fe and Pd, and their surface and cohesive energy are greater [48].…”

“…Quenching minima were treated differently when their energies differed by at least 1×10 −5 eV. The Gupta potential parameters were taken from the previous report by Yıldırım et al and Varas et al [16,17]. Many researchers have frequently used the Gupta potential to determine the properties of nanoalloys [16,17,[22][23][24][25][26][27][28][29][30][31][32].…”

“…We selected the mixing factor at a self-consistency value small enough for convergence. The convergence value was used compatible with the literature as 0.02571 eV / Å [16,29,[37][38][39][40]. Due to their validity and reliability, Gupta and DFT approaches are widely available and have been used in many investigational studies [17, 22, 25-30, 37-39, 41-43].…”

“…The total energy differences for some nanoalloys in the Ih and TO motifs are presented in table In order to analyze how the variation of Fe and Pd atom numbers effects the relative stability in a case which the Co atom number is fixed at 6, the excess energy of the Co 6 Fe n Pd 32-n (n = 0-32) nanoalloys was obtained at Gupta and DFT levels. The excess energy (E exc ) [16,[22][23][24] for trimetallic A m B n C k nanoalloys with specific numbers of C atoms can be obtained as follows:…”

“…Moreover, it has been determined that adding Fe to CoPd nanoalloys constitutes a promising possibility for fine-tuning nanoalloy magnetic properties [16]. Varas et al [17] reported a study supporting the idea that FeCoPd nanoclusters are good candidates for tailoring magnetic properties by tuning the cluster composition.…”