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2 article(s) from Holec, David

Surface energy of nanoparticles – influence of particle size and structure

Dieter Vollath,
Franz Dieter Fischer and
David Holec

Beilstein J. Nanotechnol. 2018, 9, 2265–2276, doi:10.3762/bjnano.9.211

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Figure 1: Melting temperature of gold nanoparticles according to Castro et al. [11] and Cluskey et al. [13]. One real...

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Figure 2: Visualization of the setting for the estimation the number of next neighbors (coordination number) ...

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Figure 3: Relative coordination number q of an atom at the surface of a spherical particle as function of the...

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Figure 4: Graph of Equation 6. Also in this case, a lower limit for the particle diameter exists (α = β = 1).

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Figure 5: Surface energy for gold nanoparticles as function of the particle diameter according to Gang et al. ...

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Figure 6: Landau’s order parameter M for tin particles of different particle diameters as function of the rad...

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Figure 7: Difference of the surface energy between the solid and the liquid state at the melting temperature ...

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Figure 8: Radial profiles of the density for a fcc metal cluster consisting of 3302 atoms versus the particle...

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Figure 9: Thickness of the liquid and the quasi-liquid transition layer close to the surface of a 18 nm gold ...

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Figure 10: Translational order parameter for gold particles of different particle diameter as function of the ...

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Figure 11: Melting temperature of lead according to Coombes [16]. This figure shows two ranges of melting temperat...

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Figure 12: Surface energy of gold as function of the particle size according to Ali et al. [51]. The graphs show t...

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Figure 13: Results of molecular dynamic calculations of the surface energy of gold [54]. (a) All the results, wher...

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Figure 14: High-resolution electron micrograph of a zirconia, ZrO₂, and an alumina, Al₂O₃ nanoparticles. (a) A...

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Figure 15: Surface energy of the three modifications of titania at a temperature of 300 K as function of the p...

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Figure 16: Surface energy of silver particles as function of the particle diameter [49]. This graph shows the orig...

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Figure 17: Surface energy of aluminum particles as function of the particle diameter [58]. This graph shows both t...

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Figure 18: Binding energy of the atoms in the outmost layer of an Au₅₅ cluster [14]. Additionally, for each coordi...

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Review

Published 23 Aug 2018

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Au₅₅, a stable glassy cluster: results of ab initio calculations

Dieter Vollath,
David Holec and
Franz Dieter Fischer

Beilstein J. Nanotechnol. 2017, 8, 2221–2229, doi:10.3762/bjnano.8.222

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Figure 1: Histograms of the coordination numbers for the two starting configurations crystalline and random. ...

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Figure 2: Radial distribution function of gold atoms in the amorphous cluster determined by averaging the num...

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Figure 3: Energy release during relaxation of a random ensemble forming a cluster as function of the relaxati...

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Figure 4: Development of the maximum and the average coordination number of the originally crystalline cluste...

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Figure 5: Total energy of the originally crystalline Au₅₅ cluster as a function of the temperature, relative ...

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Figure 6: Energy necessary to remove one atom from an Au₅₅ cluster, which is equivalent to the enthalpy of su...

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Figure 7: Surface area per Au₅₅ cluster in the glassy phase as a function of the “cut-off” charge density.

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Figure 8: Dependency of the radius of the glassy Au₅₅ cluster on the “cut-off” charge density. The calculated...

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Full Research Paper

Published 25 Oct 2017

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Surface energy of nanoparticles – influence of particle size and structure

Au55, a stable glassy cluster: results of ab initio calculations

Au₅₅, a stable glassy cluster: results of ab initio calculations