Isovalent effects on the structural and electronic features of scandium-doped aluminum clusters Sc m Al n − m +/0/− with m = 1–2, n = 3–15

Key Points

• The aim is to explore how scandium doping affects the structure and electronic properties of aluminum clusters.
• Utilized density functional theory (DFT) for computational analysis
• Examined singly and doubly doped clusters with varying m and n values
• Employed the PBE functional and the def2-TZVP basis set for calculations
• Scandium doping alters the structural configurations of the aluminum clusters.
• Electronic features exhibit significant variations based on the number of doping atoms.
• Analysis suggests potential applications in materials science based on cluster behavior.