Abstract
The energetic stability, electronic structure and magnetic properties of Pt8–nIrn clusters have been investigated by employing the spin-polarised generalised gradient approximation. The cubic structure is expected to be the effective building block in Ir-rich clusters after optimisation extensively. The average binding energy of all the clusters presents the linear increment trend with iridium atoms, due to the stronger interaction between Ir atoms than Pt atoms. Bader charge analysis shows how tiny charge transfers from iridium to platinum. The atomic moments of Ir are larger than that of Pt, and the Ir-rich clusters show greater moments than the Pt-rich cluster, with the exception of Ir8 and Ir7Pt. A unique magnetic property is found in the Pt4Ir4 cluster, where two Pt atoms show antiferromagnetic alignment and the other atoms are found to be aligned ferromagnetically.
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