PMID: 11308624Apr 20, 2001Paper

Icosahedron-fcc transition size by molecular dynamics simulation of Lennard-Jones clusters at a finite temperature

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
T IkeshojiK Koga

Abstract

We studied finite-temperature ensembles of solid clusters produced by cooling liquid droplets either by evaporation or by a thermostat through a molecular dynamics calculation using the Lennard-Jones potential. The ensembles consist of either single or binary component clusters with 25% of the atoms 8% smaller in diameter than the other 75%. These clusters (380 clusters in total) exhibit various structures in the size range of n=160-2200, where n is the number of atoms in a cluster. For increasing size, the clusters show a gradual transition from icosahedral to a variety of structures: decahedral, face centered cubic, a small amount of hexagonal, and some icosahedral structures. They are asymmetrical or faulted. Electron diffraction patterns calculated with average structure factors of clusters after grouping them into several size regions are very similar to those experimentally observed. The size transition is around n=450 for single component clusters whatever the cooling process, evaporation or thermostat. This size is smaller than the experimental transition size estimated for argon clusters formed in a supersonic expansion. The transition size for binary component clusters is around n=600 for evaporative cooling, and larg...Continue Reading

References

Sep 16, 2000·Physical Review Letters·F BalettoR Ferrando
Apr 24, 2002·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·R H Leary, J P Doye

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Citations

Mar 17, 2011·The Journal of Chemical Physics·Swetlana Jungblut, Christoph Dellago
Sep 1, 2006·The Journal of Chemical Physics·Kengo NishioMasuhiro Mikami
May 3, 2002·Angewandte Chemie·Bernd Hartke
Dec 19, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Francesca Baletto
Oct 4, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Nobuyoshi Komatsu, Takashi Abe
Dec 29, 2006·Small·Juan Martín Montejano-CarrizalesMiguel José-Yacamán
Sep 3, 2019·Frontiers in Chemistry·Javier Hernández-Rojas, Florent Calvo
Jun 2, 2020·Physical Chemistry Chemical Physics : PCCP·Philipp N Plessow
Feb 17, 2018·Physical Review. E·Mathias Winkler, Knut J Børve
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Mar 14, 2008·Chemical Reviews·Riccardo FerrandoRoy L Johnston
Jun 29, 2012·Journal of the American Chemical Society·Jianbo WuHong Yang

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