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The effect of size and composition on structural transitions in monometallic nanoparticles

Research output: Contribution to journalArticle

Original languageEnglish
Article number33
JournalEuropean Physical Journal B
Issue number33
Early online date12 Feb 2018
Accepted/In press19 Jul 2017
E-pub ahead of print12 Feb 2018
PublishedFeb 2018

King's Authors


Predicting the morphological stability of nanoparticles is an essential step towards the accurate modelling of their chemophysical properties. Here we investigate solid–solid transitions in monometallic clusters of 0.5–2.0 nm diameter at finite temperatures and we report the complex dependence of the rearrangement mechanism on the nanoparticle’s composition and size. The concerted Lipscomb’s Diamond-Square-Diamond mechanisms which connects the decahedral or the cuboctahedral to the icosahedral basins, take place only below a material dependent critical size above which surface diffusion prevails and leads to low-symmetry and defected shapes still belonging to the initial basin.

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