First-principles studies on the doping effect of Nin−1TM (n = 13, 19, 55).

Graphical abstract Highlights • The lowest-energy structures of Ni n−1 TM clusters were determined. • The properties of Ni n−1 TM clusters are very different from those of Ni n. • The cluster size effect and element type influence are discussed. • The stability and the total magnetic moments increase as a function of cluster size. • The size of the clusters has little effect on the amount of charge transfer. Abstract The structural and electronic properties of different transition-metal atoms (TM = Cr, Mn, Fe, Co, Cu, Zn, Pd, Ag, Pt, Au) doped into Ni n neutral and ionic clusters (n = 13, 19, 55) were investigated using density functional theory calculations with the PBE exchange-correlation energy functional. The properties of the Ni n−1 TM clusters differed substantially from those of Ni n , implying that the substitution of a transition-metal atom (TMA) strongly affected the stability and electronic properties of the resultant clusters. The cluster size effect and element type influence are discussed. The stability and the total magnetic moments of Ni n−1 TM neutral and ionic clusters were found to increase as a function of cluster size. The size of the clusters had little effect on the amount of charge transferred. The AIP decreased with increasing cluster size, while the AEA is exhibited the opposite trend. All of the aforementioned electronic properties exhibited different degrees of variation due to doping of different TMAs. [ABSTRACT FROM AUTHOR]