Thermal instability of decahedral structures in platinum nanoparticles

Autor: Schebarchov, D., Hendy, S. C.

Publikováno v: European Physical Journal D 43, 11-14 (2007)

We conduct molecular dynamics simulations of 887 and 1389-atom decahedral platinum nanoparticles using an embedded atom potential. By constructing microcanonical caloric curves, we identify structural transitions from decahedral to fcc in the particl

Externí odkaz: http://arxiv.org/abs/cond-mat/0608345

Solid-liquid phase coexistence and structural transitions in palladium clusters

Autor: Schebarchov, D., Hendy, S. C.

Publikováno v: Physical Review B 73, 121402(R), 2006

We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to icosahedral st

Externí odkaz: http://arxiv.org/abs/cond-mat/0601275

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Structure, thermodynamics, and rearrangement mechanisms in gold clusters—insights from the energy landscapes framework† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7nr07123j

Autor: Schebarchov, D., Baletto, F., Wales, D. J.

Publikováno v: Nanoscale

We use the energy landscapes framework to shed new light on the structural diversity of model AuN clusters (30 ≤ N ≤ 147), and we find optimal transition pathways connecting prominent morphologies.
We consider finite-size and temperature eff

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::0ff22b31655c0e276074121f7e693210
http://europepmc.org/articles/PMC5901115

Structure, thermodynamics, and rearrangement mechanisms in gold clusters - Insights from the energy landscapes framework

Autor: Schebarchov, D., Baletto, F., Wales, D. J.

Publikováno v: Schebarchov, D, Baletto, F & Wales, D J 2018, ' Structure, thermodynamics, and rearrangement mechanisms in gold clusters-Insights from the energy landscapes framework ', Nanoscale, vol. 10, no. 4, pp. 2004-2016 . https://doi.org/10.1039/c7nr07123j

We consider finite-size and temperature effects on the structure of model AuN clusters (30 ≤ N ≤ 147) bound by the Gupta potential. Equilibrium behaviour is examined in the harmonic superposition approximation, and the size-dependent melting temp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2761::cc8fd4f225ca1ff755d88feba63f1787
https://kclpure.kcl.ac.uk/ws/files/115989591/Structure_thermodynamics_and_rearrangement_SCHEBARCHOV_Accepted15December2017Publishedonline28January2018_GOLD_VoR_CC_BY_.pdf