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Stability And Magnetic Properties Of T2sin (T=Cr,Mn,1≤N≤8) Clusters, R. Robles, Shiv N. Khanna, A. W. Castleman Jr

Physics Publications

First-principles studies on the geometry, electronic structure, and magnetic properties of neutral and anionic Cr2Sin and Mn2Sin (1≤n≤8) have been carried out within a gradient corrected density-functional framework. We find that Cr2Sin clusters containing up to five Si atoms and Mn2Sin clusters containing up to eight Si atoms are all marked by finite local spin moments at the transition-metal site that order ferromagnetically or antiferromagnetically depending on the size and the charged state. Our studies of the variation in the binding energy upon addition of successive Si atoms and the gap between the highest occupied molecular orbital and the lowest …