Magnetic properties of $$\hbox{Ni}13-n\hbox{Al}_n$$ clusters with n = 0–13
Source abstract
Abstract
We report the magnetic properties of small \(\hbox{Ni}13-n\hbox{Al}_n\) clusters with n = 0–13 calculated in the framework of density functional theory. The cluster magnetic moment decreases with the sequential substitution of Ni by Al atoms, which can be attributed to a greater degree of hybridization that forces the pairing of the electrons in the molecular orbitals of Ni and Al. For Ni7Al6, the complete quenching of the cluster magnetic moment appears to be due to the antiferromagnetic alignment of atomic spins as revealed by the spin density plots.
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Research context
OpenAlex topics: Advanced Chemical Physics Studies · Inorganic Chemistry and Materials · Nanocluster Synthesis and Applications
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