<i>Ab initio</i> Study of Geometries and Magnetic Properties of Small Co Clusters

Abstract

The lowest-energy geometric and isomers of freestanding Con clusters (n = 2-13) and their corresponding magnetic moments have been systematically studied using the first principles (DMol method) based on the density-functional theory. The calculated results show that the Jahn-Teller effect plays an important role in the process because there are many isomers near the ground state. The difference of magnetic moment is in general very similar between the global minima and the second isomers. The second derivative of binding energy shows strong odd-even alternation and that the 6-, 10- and 12- atom cluster are all magic.