Electronic and magnetic properties of 3d transition metal-doped strontium clusters: Prospective magnetic superatoms
作者： Vikas Chauhan , Prasenjit Sen
DOI: 10.1016/J.CHEMPHYS.2013.03.019
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摘要: Abstract Structural, electronic and magnetic properties of 3d transition metal doped strontium clusters are studied using first-principles structure methods based on density functional theory. Clusters with enhanced kinetic thermodynamic stability identified by studying their hardness, second order energy difference adiabatic spin excitation energy. CrSr9 MnSr10 found to have stability. They retain structural identities in assemblies, classified as superatoms. A qualitative understanding the coupling between two cluster units is arrived at. Reactivity these superatoms O2 molecule also studied. Prospects for applications discussed.
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