Structures, stabilities and electronic properties of FePbn (n=1-14) clusters: Density-functional theory investigations

The structures, stabilities and electronic properties of FePbn (n=1-14) clusters have been studied using the density-functional theory (DFT). Extensive search of the ground-state structures has been carried out by considering a larger number of structural isomers for each cluster size. The Fe atom gradually falls into the interior of the Pb framework as the number of Pb atom increases from 1 to 14. The FePbn clusters at n=3, 5,10,12 have relatively higher stability by analyzing the averaged binding energy and the second-order energy difference. Especially, FePb12 is more stable, owing to its highest symmetrical icosahedron structure. The magneticmoments of FePbn clusters do not quench when Fe atom is encapsulated in the Pb framework and mostly originate from 3d state of Fe atom. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.