Structural, electronic, and magnetic properties of AgnCo (n=1-9) clusters: A first-principles study

Structural, electronic and magnetic properties of neutral AgnCo (n=1-9) clusters are studied using first principles calculations based on density functional theory. For the ground state structures of the AgnCo clusters, the Co impurity occupies the highest coordinated position. The lowest energy structures for AgnCo (n≤4) clusters are planar, while from n=5 onwards, AgnCo clusters showed an icosahedral growth except for Ag9Co, which adopts an endohedral cage structure. The stability based on the binding energy showed that AgnCo clusters are energetically favored for the high spin configuration, however, from n=7 onwards, trends to adopt the low spin or non-magnetic configurations are observed. Interestingly, in Ag9Co the silver host quenches the magnetic moment of the encapsulated Co atom. The magnetic orderings between the impurity and the Agn host in AgnCo clusters are discussed. © 2015 Elsevier B.V.

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