Controlling the Shape of Small Clusters with and without Macroscopic Fields

Boccardo, Francesco; Pierre-Louis, Olivier

doi:10.1103/physrevlett.128.256102

Cited by 11 publications

(15 citation statements)

References 52 publications

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“…Extended efforts have been made to understand the role of capping ligands and other environmental conditions (composition, temperature, pressure, solution pH, external fields, etc.) both experimentally and theoretically. − Theoretical approaches have been successful in developing accurate models about the morphology of various nanoparticles. ,,,,,− The effect of capping ligands has been investigated experimentally for a wide variety of compounds, from transition metals such as Cu, Ag, ZnO, and Fe 2 O 3 to rare-earth elements such as CeO 2 and actinides such as ThO 2 and UO 2 . − ,,− , All of these experimental studies reach the common conclusion that the concentration of surfactants or capping ligands is a determining factor of the nanoparticle morphology. Other factors considered are the use of reducing agents on the nanoparticles’ chemical precursor and the control of the solution pH .…”

Section: Introductionmentioning

confidence: 99%

“…Other factors considered are the use of reducing agents on the nanoparticles’ chemical precursor and the control of the solution pH . Additionally, the specific growth pathway of the nanoparticles can be affected by their intrinsic charge density and the growth time, which in addition can be reduced by orders of magnitude using external electromagnetic fields. , All of those studies use different pressure and temperature conditions, which range from open air at room temperature to high temperature under a controlled atmosphere.…”

Section: Introductionmentioning

confidence: 99%

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Impact of Surface Oxidation on the Morphology of Uranium Dioxide Nanoparticles

Gonzalez,

Wang,

Batista

et al. 2023

Inorg. Chem.

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The undeniable importance of nanoparticles has led to vast efforts, in many fields of science, to understand their chemical and physical properties. In this paper, the morphology dependence of f-element nanoparticles is correlated to the oxygen environment and the type and coverage of capping ligands. This dependence was evaluated by first-principles calculations of the surface energies of different crystallographic planes (001, 110, and 111) as a function of the relative oxygen chemical potential and under the influence of different ligands. Uranium dioxide nanoparticles were the focus of this study due to their high sensitivity to oxidation compared to thorium dioxide nanoparticles, a homoleptic material but insensitive to oxidation. To fully explain the experimental observations of uranium dioxide nanocrystals, theoretical modeling shows that the consideration of surfaces with different oxidation conditions is necessary. It is shown that, for materials with low oxidation potential, such as uranium dioxide, the oxygen environment and capping ligand concentration are competing factors in determining the nanoparticle morphology.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Impact of Surface Oxidation on the Morphology of Uranium Dioxide Nanoparticles

Gonzalez,

Wang,

Batista

et al. 2023

Inorg. Chem.

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“…We start with the presentation of the model, which is identical to that of our previous paper [13]. We consider a bond-breaking model on a square lattice with lattice parameter a.…”

Section: Modelmentioning

confidence: 99%

“…In a previous paper [13], we have shown that this approach allows one to drive fewparticle clusters toward a given target shape using a macroscopic external field. These results showed that the macroscopic field can allow one to gain orders of magnitude in the time to reach the target shape, and that such strategies should apply quantitatively to colloid clusters.…”

Section: Introductionmentioning

confidence: 99%

Temperature transitions and degeneracy in the control of small clusters with a macroscopic field

Boccardo¹,

Pierre-Louis²

2022

J. Stat. Mech.

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We present a numerical investigation of the control of few-particle fluctuating clusters with a macroscopic field. Our goal is to reach a given target cluster shape in minimum time. This question is formulated as a first passage problem in the space of cluster configurations. We find the optimal policy to set the macroscopic field as a function of the observed shape using dynamic programming. Our results show that the optimal policy is non-unique, and its degeneracy is mainly related to symmetries shared by the initial shape, the force and the target shape. The total fraction of shapes for which optimal choice of the force is non-unique vanishes as the cluster size increases. Furthermore, the optimal policy exhibits a discrete set of transitions when the temperature is varied. Each transition leads to a discontinuity in the derivative of the time to reach with target with respect to temperature. As the size of the cluster increases, the change in the policy due to temperature transitions grows like the total number of configurations and a continuum limit emerges.

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“…Matter can be divided into different levels, and clusters are a material level between macro and microstructure. As the transition state of various substances from atom and molecule to bulk substances, clusters often show many new phenomena and properties due to the strong quantum confinement effect [1–36] [Correction added after first online publication on August 8, 2023: The second sentence of the Introduction has been updated.]. For example, the Ag 14 cluster has been used to label lung cancer cells due to lower cytotoxicity.…”

Section: Introductionmentioning

confidence: 99%

Insights into the growth law, electronic properties and spectra of Fenλ (n = 3–18; λ = 0, ±1) clusters

Liu,

Die,

Kuang

2023

Int J of Quantum Chemistry

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The growth law, electronic properties and spectra of (n = 2–18; λ = 0, ±1) clusters have been examined by density functional theory (DFT) and an unbiased structure prediction method. Extensive geometry optimizations have been executed and show that the global minimum structures of clusters have a distinct growth law when n is 8–18. For n = 8–13 and 14–18, the iron atoms grow around a decahedral and icosahedral iron cluster core, respectively. Based on the present ground states, the calculated electronic parameters are in line with the experimental values. The thermal stability of charged iron cluster is higher than that of neutral iron cluster. The octahedral and icosahedral clusters are more stable than their neighbors. The former has low chemical activity and may be a superatom. The magnetic moment of Fe atom weakens in the cluster. The UV spectra, photoelectron spectra (PES) and infrared and Raman spectra of the clusters have been predicted and the global minimum structures of the clusters are determined by comparing the theoretical PES with the experimental results.

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Controlling the Shape of Small Clusters with and without Macroscopic Fields

Cited by 11 publications

References 52 publications

Impact of Surface Oxidation on the Morphology of Uranium Dioxide Nanoparticles

Impact of Surface Oxidation on the Morphology of Uranium Dioxide Nanoparticles

Temperature transitions and degeneracy in the control of small clusters with a macroscopic field

Insights into the growth law, electronic properties and spectra of Fenλ (n = 3–18; λ = 0, ±1) clusters

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