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Structural, Energetic, and Magnetic Properties of Ag\(_{n-m}\)Rh\(_{m}\) and Ag\(_{m}\)Rh\(_{n-m}\) Clusters with \(n \le 20\) and \(m=0,1\)

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Abstract

At first, a genetic algorithm in combination with either the parametrized density-functional tight-binding method or a Gupta-potential is used to determine the putative global minimum energy structures of mixed Ag\(_{n-m}\)Rh\(_{m}\) and Ag\(_{m}\)Rh\(_{n-m}\) clusters with \(n\le 20\) and \(m=0,1\). Subsequently, the resulting structures are re-optimized with a first-principles method. The results demonstrate that the exchange of a single silver atom by rhodium leads to compact core-shell-like structures with structural motifs well known from the Lennard-Jones system. For the systems of the present study, AgRh\(_{n-1}\) clusters retain their cube-based structural motif and the silver atoms typically avoid the corner positions within a cube if possible. Population analysis of both cluster systems shows that the total magnetic moment is mainly due to unpaired electrons on the rhodium atoms with a small ferro-magnetic contribution of the silver host in Ag\(_{n-1}\)Rh and virtually no contribution to the total magnetic moment from the single silver atom in AgRh\(_{n-1}\) clusters.

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Acknowledgments

Stephan Kohaut would like to thank Prof. Dr. H. P. Beck for helpful discussions and N. Louis for computational support. Moreover, the authors would like to thank C3MSaar for providing the computational resources.

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Authors and Affiliations

  1. Physical and Theoretical Chemistry, University of Saarland, 66123, Saarbrücken, Germany

    Stephan Kohaut & Michael Springborg

  2. School of Materials Science and Engineering, Tianjin University, Tianjin, 300072, China

    Michael Springborg

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Correspondence to Michael Springborg.

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Kohaut, S., Springborg, M. Structural, Energetic, and Magnetic Properties of Ag\(_{n-m}\)Rh\(_{m}\) and Ag\(_{m}\)Rh\(_{n-m}\) Clusters with \(n \le 20\) and \(m=0,1\) . J Clust Sci 27, 913–933 (2016). https://doi.org/10.1007/s10876-016-1003-1

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