Structural, electronic, and magnetic properties of NinM clusters (M = Hf, Ta, W) with n = 1-12

► Structural, electronic, and magnetic properties of Hf/Ta/W doped nickel clusters. ► Hf and Ta occupies surface site with substantial reconstruction of Ni clusters. ► Doping enhances binding energy but reduces magnetic moment of nickel clusters. ► Ability to delocalized Ni-3d electrons decreases from Hf to W. ► Reasonable model to study the behavior of dopants on the surfaces and overlayers.