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Impurity effects on solid-solid transitions in atomic clusters

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Publication Date: 2016-11-21

Journal Title: Nanoscale

Publisher: Royal Society of Chemistry

Volume: 8

Issue: 43

Pages: 18326-18340

Language: English

Type: Article

This Version: VoR

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Citation: Husic, B., Schebarchov, D., & Wales, D. (2016). Impurity effects on solid-solid transitions in atomic clusters. Nanoscale, 8 (43), 18326-18340.

Abstract: We use the harmonic superposition approach to examine how a single atom substitution affects low-temperature anomalies in the vibrational heat capacity (C$_{V}$) of model nanoclusters. Each anomaly is linked to competing solidlike phases, where crossover of the corresponding free energies defines a solid-solid transition temperature (T$_{s}$). For selected Lennard-Jones clusters we show that T$_{s}$ and the corresponding CV peak can be tuned over a wide range by varying the relative atomic size and binding strength of the impurity, but excessive atom-size mismatch can destroy a transition and may produce another. In some tunable cases we find up to two additional C$_{V}$ peaks emerging below Ts, signalling one- or two-step delocalisation of the impurity within the ground-state geometry. Results for Ni$_{74}$X and Au$_{54}$X clusters (X = Au, Ag, Al, Cu, Ni, Pd, Pt, Pb), modelled by the many-body Gupta potential, further corroborate the possibility of tuning, engineering, and suppressing finite-system analogues of a solid-solid transition in nanoalloys.

Sponsorship: This work was funded by the ERC and EPSRC grant EP/J010847/1. BEH also acknowledges the Gates Cambridge Trust for financial support.

Embargo Lift Date: 2100-01-01


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Rights: Attribution 4.0 International

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Autor: Husic, BESchebarchov, D Wales, DJ



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