The energy landscape of Au-rich AuCo, AuCu, and AuRh nanoalloys is explored by means of global optimisation searches using the basin-hopping method. Sizes and compositions corresponding to magic Mackay and anti-Mackay icosahedra are considered. For the majority of cases, Mackay icosahedral structures are found to be the lowest-energy ones, with two exceptions, where polyicosahedral and anti-Mackay structures are found. For some compositions, two motifs are found in close energetic competition. In these cases, finite-temperature effects are analysed within the harmonic superposition approximation. These finite-temperature calculations indicate the possibility of structural transitions in the solid state.
Global optimisation of gold-based nanoalloys: AuCo, AuCu, and AuRh
Ferrando R.
2022-01-01
Abstract
The energy landscape of Au-rich AuCo, AuCu, and AuRh nanoalloys is explored by means of global optimisation searches using the basin-hopping method. Sizes and compositions corresponding to magic Mackay and anti-Mackay icosahedra are considered. For the majority of cases, Mackay icosahedral structures are found to be the lowest-energy ones, with two exceptions, where polyicosahedral and anti-Mackay structures are found. For some compositions, two motifs are found in close energetic competition. In these cases, finite-temperature effects are analysed within the harmonic superposition approximation. These finite-temperature calculations indicate the possibility of structural transitions in the solid state.
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