Melting of icosahedral gold nanoclusters from molecular dynamics simulations

Wang, Yanting; Teitel, S.; Dellago, Christoph

doi:10.1063/1.1917756

Cited by 210 publications

(228 citation statements)

References 46 publications

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“…Figure 4 shows the temperature dependences of bond order parameter Q4 and Q6, and the number of surface Pd and Pt atoms as a function of temperature for the Pd-Pt-alloyed bimetallic nanoparticles. As known from previous works, the bond order parameter is a method very useful to investigate the structural evolution of nanoparticles [28,39]. Before starting the relaxation and simulation of nanoalloys, the values for the bond order parameters Q4 and Q6 were calculated for the designed models, obtaining a good agreement with the values reported for ideal structures [28].…”

Section: Resultssupporting

confidence: 52%

“…As known from previous works, the bond order parameter is a method very useful to investigate the structural evolution of nanoparticles [28,39]. Before starting the relaxation and simulation of nanoalloys, the values for the bond order parameters Q4 and Q6 were calculated for the designed models, obtaining a good agreement with the values reported for ideal structures [28]. As can be seen from the figure, the bond order parameter curves for the bimetallic nanoparticles show a slight decrease from 300 K until 1060 K for PdPt (2:1) (Figure 4a), 1080 K for PdPt (1:1) (Figure 4b), and 1160 K for the PdPt (1:2) (Figure 4c) nanoparticles.…”

Section: Resultsmentioning

confidence: 99%

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Atomic Surface Segregation and Structural Characterization of PdPt Bimetallic Nanoparticles

Rodríguez-Proenza

Palomares-Báez

Chávez-Rojo

et al. 2018

Preprint

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Bimetallic nanoparticles are of interest since they lead to many interesting electrical, chemical, catalytic, and optical properties. They are particularly important in the field of catalysis since they show superior catalytic properties than their monometallic counterparts. The structures of bimetallic nanoparticles depend mainly on the synthesis conditions and the miscibility of the two components. In this work, PdPt alloyed-bimetallic nanoparticles (NPs) were synthesized through the polyol method, and characterized using spherical aberration (Cs) corrected scanning transmission electron microscopy (STEM). High-angle annular dark-field (HAADF)-STEM images of bimetallic nanoparticles were obtained. The contrast of images shows that nanoparticles have an alloy structure with an average size of 8.2 nm. Together with the characterization of nanoparticles, a systematic molecular dynamics simulations study, focused on the structural stability and atomic surface segregation trends in 923-atom PdPt alloyed-bimetallic NPs was carried out.

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Section: Resultssupporting

confidence: 52%

Section: Resultsmentioning

confidence: 99%

Atomic Surface Segregation and Structural Characterization of PdPt Bimetallic Nanoparticles

Rodríguez-Proenza

Palomares-Báez

Chávez-Rojo

et al. 2018

Preprint

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“…In Table II we report the averaged Steinhardt 4-fold and 6-fold order parameters Q 4 and Q 6 , 78 computed using the code of Wang and co-workers, 79 and defined as…”

Section: Description Of the Lateral Clusters By The Random Bond Pementioning

confidence: 99%

Two-dimensional percolation at the free water surface and its relation with the surface tension anomaly of water

Sega

Horvai

Jedlovszky

2014

The Journal of Chemical Physics

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Structure of the nonionic surfactant triethoxy monooctylether C 8 E 3 adsorbed at the free water surface, as seen from surface tension measurements and Monte Carlo simulations J. Chem. Phys. 122, 124704 (2005) The percolation temperature of the lateral hydrogen bonding network of the molecules at the free water surface is determined by means of molecular dynamics computer simulation and identification of the truly interfacial molecules analysis for six different water models, including three, four, and five site ones. The results reveal that the lateral percolation temperature coincides with the point where the temperature derivative of the surface tension has a minimum. Hence, the anomalous temperature dependence of the water surface tension is explained by this percolation transition. It is also found that the hydrogen bonding structure of the water surface is largely model-independent at the percolation threshold; the molecules have, on average, 1.90 ± 0.07 hydrogen bonded surface neighbors. The distribution of the molecules according to the number of their hydrogen bonded neighbors at the percolation threshold also agrees very well for all the water models considered. Hydrogen bonding at the water surface can be well described in terms of the random bond percolation model, namely, by the assumptions that (i) every surface water molecule can form up to 3 hydrogen bonds with its lateral neighbors and (ii) the formation of these hydrogen bonds occurs independently from each other.

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“…Methods including bond order parameter 29,30 and atomic displacements are used to distinguish between solid and liquid, and to determine whether a system has completely frozen or melted. We show in Fig.…”

Section: Validationmentioning

confidence: 99%

Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

Hong

Walle²

2013

The Journal of Chemical Physics

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We propose an efficient and accurate scheme to calculate the melting point (MP) of materials. This method is based on the statistical analysis of small-size coexistence molecular dynamics simulations. It eliminates the risk of metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated MPs. The method converges to the exact result in the limit of large system size. An accuracy within 100 K in MP is usually achieved when simulation contains more than 100 atoms. Density functional theory examples of tantalum, high-pressure sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which the MP is a design criterion. © 2013 AIP Publishing LLC. [http://dx

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Melting of icosahedral gold nanoclusters from molecular dynamics simulations

Cited by 210 publications

References 46 publications

Atomic Surface Segregation and Structural Characterization of PdPt Bimetallic Nanoparticles

Atomic Surface Segregation and Structural Characterization of PdPt Bimetallic Nanoparticles

Two-dimensional percolation at the free water surface and its relation with the surface tension anomaly of water

Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

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