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• W2024062278 abstract "The geometrical structures, relative stabilities, HOMO–LUMO energy gaps, natural charges and magnetic moments of (n = 1–8) clusters have been investigated at the B3PW91 level. The results indicate that the most stable (n = 1–8) clusters adopt a planar structure for even n and a 3D structure for odd n, with the exception of . Note further that one impurity Pd atom can greatly enhance the stability of pure gold clusters compared with two impurity Pd atoms. By analysing the relative stabilities and HOMO–LUMO energy gaps, we conclude that the cluster has a greater chemical stability than the other clusters. Natural population analysis results show that the electronic distribution of two Pd atoms in (n = 1–8) clusters is the same, except for the cluster, and the electrons mostly locate on the d orbital. The total magnetic moments of (n = 1–8) clusters were also studied. They present clear odd–even oscillations and are mainly located on the Pd atoms derived from the contribution of the 4d state." @default.
• W2024062278 created "2016-06-24" @default.
• W2024062278 creator A5067769756 @default.
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• W2024062278 date "2012-05-31" @default.
• W2024062278 modified "2023-09-23" @default.
• W2024062278 title "Probing the geometric, electronic and magnetic properties of bimetallic palladium-gold clusters (n = 1–8)" @default.
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• W2024062278 doi "https://doi.org/10.1080/00268976.2012.690537" @default.
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