https://doi.org/10.1140/epjp/s13360-024-05908-3
Regular Article
Study of structures, electronic and spectral properties of anionic AuMgn− (n = 2–12) clusters
1
School of Civil Engineering, Central South University, 410000, Changsha, China
2
China Construction 5nd Engineering Bureau Co., LTD, 410000, Changsha, China
3
College of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, 721016, Baoji, China
Received:
5
September
2024
Accepted:
7
December
2024
Published online:
5
February
2025
Using CALYPSO code and DFT calculations, the structures, stabilities, electronic and spectral properties of bimetallic AuMgn− (n = 2–12) are comprehensively studied. It is shown that AuMgn− clusters evolved from planar configuration to triangular pyramid-base structure, to triangular prism-base empty cage structure, and finally to filled cage motif. Large-sized AuMgn− clusters are structurally different from their individual Mg clusters, indicating that doping atoms have a greater influence on their structure. The charge transfer from Mg to Au occurs in the AuMgn− clusters. Stability analysis suggests prominent stability of AuMg3− and AuMg9−, which have 8 and 18 closed-shell electronic configurations. Bond length calculations show that AuMg3− and AuMg9− have a compact structure, meaning that there is a strong atomic interaction. The multi-center bond and Mayer bond order studies indicate a stronger Au–Mg interaction than the Mg–Mg interaction. The spectral properties based on the PES, IR, and Raman spectra have also been discussed.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-024-05908-3.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
