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

Abstract

Abstract The alloy of magnetic metals with noble metals plays a key role in showing the magnetism of 3d metals and the catalytic properties of noble metals. A growing body of evidence suggests that 38 atoms is one of the most critical sizes for Ih and TO motifs. This study analyses the roles played by the shape effect on the structures, energies, magnetism, and pressures of Co6FenPd32-n (n = 0-32) nanoalloys and provides evidence regarding this phenomenon. Therefore, this study should be of value to researchers wishing to conduct future experimental and theoretical studies on the catalytic, electronic, optical, and magnetic properties of nanoalloys.