Analysis of the heat capacity of nanoclusters of FCC metals on the example of Al, Ni, Cu, Pd, and Au

Gafner, Yu. Ya.; Гафнер, С. Л.; Zamulin, I. S.; Redel, L. V.; Baidyshev, V. S.

doi:10.1134/s0031918x15040055

Cited by 23 publications

(18 citation statements)

References 23 publications

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“…Given the vast number of possible configurations to assess, a pure DFT approach is not tractable. For the Cu–Cu interatomic interactions, we have chosen to use the Gupta many-body potentials by Cleri and Rosato, which have been widely used in a study of cluster structures, their growth and dynamics, − and, in particular, in the structure prediction of Cu n clusters ( n ≤ 56) using a genetic algorithm (GA) …”

Section: Resultsmentioning

confidence: 99%

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

et al. 2017

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We present a potential model that has been parametrized to reproduce accurately metal−metal oxide interactions of Cu clusters supported on ZnO. Copper deposited on the nonpolar (101̅ 0) ZnO surface is investigated using the new pairwise Cu−ZnO interatomic potentials including repulsive Born−Mayer Cu−O and attractive Morse Cu−Zn potentials. Parameters of these interactions have been determined by fitting to periodic supercell DFT data using different surface terminations and Cu cluster sizes. Results of interatomic potential-based simulations show a good agreement both structurally and energetically with DFT data, and thus provide an efficient filter of configurations during a search for low DFT energy structures. Upon examining the low energy configurations of Cu clusters on ZnO nonpolar surfaces for a range of cluster sizes, we discovered why Cu islands are commonly observed on step edges on the (101̅ 0) surface but are rarely seen on terraces.

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Section: Resultsmentioning

confidence: 99%

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

et al. 2017

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“…The structural and static properties of Au N clusters and nanoparticles have been widely investigated, and some of the works provide an explicit comparison between the data from calculated structures (mostly in the DFT framework) and experimental data. − However, although the early experiment of Buffat and Borel was concerned with gold nanoparticles, no experimental size-selected determination of the caloric curves in the cluster regime range ( N less than 50) has been published so far to our knowledge. A number of theoretical investigations − usually achieved with many-body potentials or thermodynamical models have examined thermodynamically induced structural conversion and the melting of large nanoparticles. Simulations of the thermal properties were also carried out in the cluster regime size (from one to a few tens).…”

Section: Introductionmentioning

confidence: 99%

Melting of the Au₂₀ Gold Cluster: Does Charge Matter?

2018

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We investigate the dependence upon the charge of the heat capacities of magic gold cluster Au obtained from density functional-based tight binding theory within parallel tempering molecular dynamics and the multiple histogram method. The melting temperatures, determined from the heat capacity curves, are found to be 1102 K for neutral Au and only 866 and 826 K for Au and Au. Both the canonical and the microcanonical aspects of the transition are discussed. A convex intruder, associated with a negative heat capacity, is evidenced in the microcanonical entropy in the case of the neutral cluster but is absent in the melting processes of the ions. The present work shows that a single charge quantitatively affects the thermal properties of the gold 20mer.

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“…The steady-state temperature of the sample surface increases from 52 °C for bare BiCuSeO to 55 °C for 4-nm-thick AuNP layer/BiCuSeO and 58 °C for 7-nm-thick AuNP layer/BiCuSeO. This is probably due to the fact that the heat capacity C p of AuNPs (27 Jmol −1 K −1 ) is much smaller than that of BiCuSeO (99.5 Jmol −1 K −1 ), leading to a higher temperature rise when absorbing a similar amount of light energy [29, 30]. In addition, the introduction of the amorphous AuNP layer may reduce the reflectance loss of light at the smooth BiCuSeO film surface.…”

Section: Resultsmentioning

confidence: 99%

Enhanced Light-Induced Transverse Thermoelectric Effect in Tilted BiCuSeO Film via the Ultra-thin AuNPs Layer

Yan

Xue

et al. 2019

Nanoscale Res Lett

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Significant enhancement of light-induced transverse thermoelectric (LITT) effect in tilted BiCuSeO film has been achieved via introduction of an ultra-thin layer of gold nanoparticles (AuNPs) with the thickness of a few nanometers. In both cases of pulsed and continuous light irradiation, about two times increment in the LITT voltage sensitivity is observed for the BiCuSeO film coated with 4-nm-thick AuNPs layer. This can be ascribed to the increased photo-thermal conversion efficiency in the LITT effect owing to the efficient usage of the incident light of AuNPs layer. Thicker AuNPs layer will suppress the voltage sensitivity increment due to the electrical connectivity effect. This work provides an effective strategy for optimizing the performance of thermal-type optical detectors based on the LITT effect.

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Analysis of the heat capacity of nanoclusters of FCC metals on the example of Al, Ni, Cu, Pd, and Au

Cited by 23 publications

References 23 publications

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

Melting of the Au₂₀ Gold Cluster: Does Charge Matter?

Enhanced Light-Induced Transverse Thermoelectric Effect in Tilted BiCuSeO Film via the Ultra-thin AuNPs Layer

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Analysis of the heat capacity of nanoclusters of FCC metals on the example of Al, Ni, Cu, Pd, and Au

Cited by 23 publications

References 23 publications

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

Melting of the Au20 Gold Cluster: Does Charge Matter?

Enhanced Light-Induced Transverse Thermoelectric Effect in Tilted BiCuSeO Film via the Ultra-thin AuNPs Layer

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Melting of the Au₂₀ Gold Cluster: Does Charge Matter?