The energetics and local spin magnetic moment of a single 3,4d impurity (Sc-Ni, Y-Pd) encapsulated in an icosahedral Au12 cage have been studied theoretically by using a real-space first-principles cluster method with generalized gradient approximation for exchange-correlation functional. The relativistic effect is considered by scalar relativistic pseudopotentials. All doped clusters show unexpected large relative binding energies compared with icosahedral Au13 cluster. The smallest and the largest values appear at Pd and Zr, 2.186 and 7.791 eV per cluster, respectively, indicating doping could stabilize the icosahedral Au12 cage and promote the formation of a new binary alloy cluster. Comparatively large magnetic moments are observed for 3d elements Cr, Mn, Fe, Co, and Ni (2.265, 3.512, 3.064, 1.947, and 0.943 μB), and 4d elements Tc, Ru, and Rh (0.758, 1.137, and 0.893 μB). The density of states and the relativistic effects on electronic structure are discussed.
|Number of pages||6|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2004 Oct|