We report a theoretical study of the magnetic behavior of symmetrical twined PdN (N≤220) clusters. The twined PdN particles were built from two equal PdM seed-clusters with fcc-like structure for M=38, 55, 79 and 116. The optimized geometrical structures of PdN (with N<2M) were obtained from an uniform relaxation of the fcc-like twined configurations using the embedded atom method (EAM). The spin-polarized electronic structure and related magnetic properties of those optimized geometries were calculated by solving self-consistently a spd tight-binding Hamiltonian. We observe that, in some cases the twining process may induce and/or enhance the magnetic moment of the clusters even in the case when the seed-clusters are non-magnetic. Our results also suggest a strong dependence on the twining orientation, providing further support to the influence of symmetry effects on the magnetic properties of finite transition-metal systems. We discuss our results in comparison with some recent experimental observations for Pd nanoparticles [Shinohara et al., Phys. Rev. Lett. 91 (2003) 197201. [14]; Sampedro et al., Phys. Rev. Lett. 91 (2003) 237203. [13]]. © 2004 Elsevier Ltd. All rights reserved.
A. Magnetic nanostructures; A. Transition-metal clusters; D. Electronic properties; E. Tight-binding methods Approximation theory; Electronic structure; Hamiltonians; Magnetic moments; Mathematical models; Transition metals; Magnetic nanostructures; Nearest neighbor (NN); Tight-binding methods; Transition-metal clusters; Palladium
Twining effects in the magnetism of small Pd clusters
Ministerio de Ciencia y Tecnología, MICYT
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