Issue 43, 2016

Impurity effects on solid–solid transitions in atomic clusters

Abstract

We use the harmonic superposition approach to examine how a single atom substitution affects low-temperature anomalies in the vibrational heat capacity (CV) of model nanoclusters. Each anomaly is linked to competing solidlike “phases”, where crossover of the corresponding free energies defines a solid–solid transition temperature (Ts). For selected Lennard-Jones clusters we show that Ts 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 CV peaks emerging below Ts, signalling one- or two-step delocalisation of the impurity within the ground-state geometry. Results for Ni74X and Au54X 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.

Graphical abstract: Impurity effects on solid–solid transitions in atomic clusters

Supplementary files

Article information

Article type
Paper
Submitted
08 aug 2016
Accepted
08 okt 2016
First published
10 okt 2016
This article is Open Access
Creative Commons BY license

Nanoscale, 2016,8, 18326-18340

Impurity effects on solid–solid transitions in atomic clusters

B. E. Husic, D. Schebarchov and D. J. Wales, Nanoscale, 2016, 8, 18326 DOI: 10.1039/C6NR06299G

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