Clusters,i.e.polyhedral geometric entities, are widely used to describe the structure of complex intermetallic compounds. However, little is generally known about their physical significance. The atomic and electronic structures of the Al13TM4complex intermetallic compounds (TM = Fe, Co, Ru, Rh) have been investigated using a wide range ofab initiotools in order to examine the influence of the chemical composition on the pertinence of the bulk structure description based on 3D clusters. In addition, since surface studies were found to be a relevant approach to address the question of cluster stability in complex phases, the interplay of the cluster substructure with the 2D surface is addressed in the case of the Al13Co4(100) and Al13Fe4(010) surfaces.

中文翻译：

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键合网络与团簇稳定性：Al13TM4伪十重表面的案例研究

集群，IE多面体几何实体，广泛用于描述复杂金属间化合物的结构。然而，人们对它们的物理意义却知之甚少。Al 的原子和电子结构13TM值4复杂的金属间化合物（TM = Fe、Co、Ru、Rh）已使用多种方法进行了研究从头开始工具，以检查化学成分对基于 3D 簇的体结构描述的相关性的影响。此外，由于表面研究被发现是解决复杂相中团簇稳定性问题的相关方法，因此在 Al 的情况下团簇子结构与二维表面的相互作用得到解决13钴4(100) 和阿尔13铁4(010)表面。