Insights into the magnetic origin of CunCr (n= 9÷11) clusters: A superposition of magnetic and electronic shells
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https://doi.org/10.15625/2525-2518/58/1/14118Keywords:
copper-chromium clusters, magnetic moment, superatoms, s-d hybridizationAbstract
Interests in Cu-Cr sub-nanometer systems have been increasing due to the recently-found icosahedral Cu12Cr cluster as a superatomic molecule, where the 3d-Cr and 4s-Cu electrons can phenomenologically form the 18-e molecular shell (1S21P61D10) of Cu12Cr. In this report, we set out to investigate the energetically-preferred geometries and stabilities of CunCr (n = 9÷11) clusters using the density-functional-theory calculations. It is found that not all of 3d-Cr electrons involve in the formation of the cluster shell and the remaining localized ones cause the magnetic moment of the clusters, which is different from what was believed.Downloads
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