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Organometallic complexes formed by transition metals clusters and benzenemolecules have already been synthesized, and in selected cases display magneticproperties controlled by external magnetic fields. We have studied Ni$_n$Bz$_n$complexes made of nickel atoms surrounded by benzene molecules and here wefocus specifically on the magnetic molecule Ni$_{3}$Bz$_{3}$. By means ofcalculations including relativistic spin-orbit terms, we show that thismolecule reveals a large magnetic anisotropy energy of approximately 8 meV,found with the easy axis perpendicular to the metal atoms plane. Note that thematching bare Ni$_{3}$ cluster have similar magnetic anisotropy, however theeasy axis is in-plane. Covering with benzene molecules is thus switching theeasy axis from in-plane for Ni$_3$ to out-of-plane for Ni$_{3}$Bz$_{3}$. Thelarge out-of-plane magnetic anisotropy of Ni$_{3}$Bz$_{3}$ suggests that thismolecule could indeed be used as part in the design of molecular magneticmemories.

Out-of-plane Enhanced Magnetic Anisotropy Energy in Ni$_{3}$Bz$_{3}$ molecule