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Twining effects in the magnetism of small Pd clusters

机译：小型Pd团簇的磁性中的孪生效应

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摘要

We report a theoretical Study of the magnetic behaviour of symmetrical twined Pd-N (Nless than or equal to220) clusters. The twined Pd-N particles were built from two equal Pd-M 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 fec-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 at., Phys. Rev. Lett. 91 (2003) 197201.[14]; Sampedro et al., Phys. Rev. Lett. 91 (2003) 237203. [13]]. (C) 2004 Elsevier Ltd. All rights reserved.
机译：我们报告了对称孪生Pd-N（小于或等于220）簇的磁行为的理论研究。孪生的Pd-N粒子是由两个相等的Fd样的Pd-M种子簇构建的，Mcc的结构分别为M = 38、55、79和116。从均匀的PdN（N <2M）中获得了最佳的几何结构使用嵌入式原子方法（EAM）放松fec状的孪生构型。通过自洽求解spd紧密结合的哈密顿量，可以计算出那些优化几何形状的自旋极化电子结构和相关的磁性。我们观察到，在某些情况下，即使在种子簇是非磁性的情况下，孪生过程也可能会诱导和/或增强簇的磁矩。我们的结果还表明强烈依赖于孪生取向，为对称效应对有限过渡金属系统的磁性能的影响提供了进一步的支持。我们将与Pd纳米颗粒的一些最新实验观察结果进行比较，讨论我们的结果[Shinohara等，Phys。牧师91（2003）197201. [14]； Sampedro等，Phys。牧师91（2003）237203. [13]。 （C）2004 Elsevier Ltd.保留所有权利。

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