Kinetics and energy states of nanoclusters in the initial stage of homogeneous condensation at high supersaturation degrees

Vorontsov, A. G.; Гельчинский, Б. Р.; Коренченко, А. Е.

doi:10.1134/s1063776112100160

Cited by 18 publications

(12 citation statements)

References 28 publications

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“…15) is dictated by the stochastic mechanism of their collisions with the aggregation probability predominating over the decay probability provided that the primary nuclei have reached critical size with several tens of atoms. 93 During smooth heating, melting and subsequent crystallization of these nanoparticles, as noted above, an interface can appear and structure splitting or twinning may occur to give two independent shells of separating clusters (see Figs 8,16), i.e., the situation resem-bles the formation of a grain-boundary structure in eutectic alloys. During cooling of the Cu 2119 nanocluster, the potential energy per atom (see Fig.…”

Section: Iv2 Specific Details Of the Order ± Disorder Transitionmentioning

confidence: 90%

“…The statistical average time range for the nucleation of critical-size clusters from several tens of atoms with prospects for further growth was estimated at 30 ± 60 ns. 13,58 In computer experiments, the size of these particles was attained upon combination of nuclei of even 10 nm size. In this case, further growth can be implemented through the subsequent coalescence of tens of smaller clusters.…”

Section: Simulation Of the Structure Of Transition Metal Nanoclumentioning

confidence: 99%

“…5, the cluster formation (bottomup along the time scale) 13,74,79,80 in the metastable gas phase started with homogeneous nucleation. 13,62,64 After completion of this process, different mechanisms of the subsequent growth are possible, the most important of these being agglomeration and coalescence. 14,71,80 The cluster agglomeration includes the stage of accretion virtually without change in the shape.…”

Section: Simulation Of the Structure Of Transition Metal Nanoclumentioning

confidence: 99%

“…Increase in the cluster size (a) and the number of atoms in the cluster (b) over 328.8 nm. 93 The steps correspond to the cluster growth upon coalescence with other particles. Figure 16.…”

Section: Iv2 Specific Details Of the Order ± Disorder Transitionmentioning

confidence: 99%

“…96 Due to interaction of metal atoms, energy redistribution upon collisions of the cluster nuclei depends little not only on the cooling gas temperature but also on the density of the vapour ± gas mixture (dissociation energy of the Cu 2 dimer is estimated at 2.0 eV, and the thermal motion energy of atoms in clusters is 0.3 ± 0.37 eV for clusters comprising several tens of atoms and *0.37 eV for clusters of 500 atoms). 93 The time required for the equilibrium to establish upon redistribution of the cluster rotational and vibrational degrees of freedom is shorter than the relaxation times of the internal degrees of freedom.…”

Section: Iv2 Specific Details Of the Order ± Disorder Transitionmentioning

confidence: 99%

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Stability and thermal evolution of transition metal and silicon clusters

Полухин¹,

Vatolin²

2015

Russ. Chem. Rev.

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ContentsRussian Chemical Reviews 84 (5) 498 ± 539 (2015) # 2015 Russian Academy of Sciences and Turpion Ltd V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015) 499 { Structure designations: Ih is icosahedral, fcc is face-centred cubic, hcp is hexagonal close-packed, bcc is body-centred cubic, pc is primitive cubic; sph is sphalerite type. V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015) V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015)

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Section: Iv2 Specific Details Of the Order ± Disorder Transitionmentioning

confidence: 90%

Section: Simulation Of the Structure Of Transition Metal Nanoclumentioning

confidence: 99%

Section: Simulation Of the Structure Of Transition Metal Nanoclumentioning

confidence: 99%

“…Increase in the cluster size (a) and the number of atoms in the cluster (b) over 328.8 nm. 93 The steps correspond to the cluster growth upon coalescence with other particles. Figure 16.…”

Section: Iv2 Specific Details Of the Order ± Disorder Transitionmentioning

confidence: 99%

Section: Iv2 Specific Details Of the Order ± Disorder Transitionmentioning

confidence: 99%

See 3 more Smart Citations

Stability and thermal evolution of transition metal and silicon clusters

Полухин¹,

Vatolin²

2015

Russ. Chem. Rev.

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Cu–Au nanoparticles produced by the aggregation of gas‐phase metal atoms for CO oxidation

et al. 2022

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Alloy nanoparticles (nanoalloys) are widely applied in heterogeneous catalysts, advanced electrodes, biomaterials, and other areas. The properties of nanoalloys can be tuned to a significant extent by their structures and compositions, which are governed by the employed synthetic procedure. Often such synthesis occurs in non‐equilibrium conditions and yields nanoalloys with structures and properties that are different from those obtained in thermodynamic equilibrium. In this work, we characterize how the non‐equilibrium conditions during the synthesis of Cu–Au alloys via physical vapor deposition (PVD) affect their morphology, composition, electronic structure, and reactivity in CO oxidation. We used molecular dynamics to simulate the PVD synthesis of Cu–Au nanoalloys through the non‐isothermal aggregation of Cu and Au atoms at a 3:1 ratio in the Ar atmosphere to obtain realistic structures of Cu–Au nanoparticles. Due to the different aggregation kinetics of Au and Cu atoms, the average Au concentration in the obtained Cu–Au particles varied between 14% and 50% depending on the nanoparticle size and the aggregation time. Density functional simulations revealed that the reactivity of the obtained Cu–Au clusters toward CO and oxygen as well as Brønsted–Evans–Polanyi relations for CO oxidation significantly depend on whether the clusters had fcc, icosahedral, or amorphous structures and do not strongly correlate with the d‐band centers of the adsorption sites. Our study highlights the importance of the non‐equilibrium character of nanoalloy structure and composition for their electronic structure and catalytic properties. The performed analysis of the reactivity of Cu–Au clusters with realistic structures in CO oxidation will help the optimization of Cu–Au catalysts for this societally important reaction.

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