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View article: Growth driven phase transitions in Zinc Oxide nanoparticles through machine-learning assisted simulations
Growth driven phase transitions in Zinc Oxide nanoparticles through machine-learning assisted simulations Open
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
View article: Role of nitrogen and oxygen in the nucleation and growth of silver nanoparticles in gas-phase synthesis
Role of nitrogen and oxygen in the nucleation and growth of silver nanoparticles in gas-phase synthesis Open
This study explores silver nanoparticle synthesis in gas phase, showing that ion-induced nucleation, initiated by trace oxygen (<0.5%), notably increases AgNPs surface density, offering insights into the role of reactive gases in nanoparti…
View article: On Local Structure Equilibration of Ca<sup>2+</sup> in Solution by Ab Initio Molecular Dynamics
On Local Structure Equilibration of Ca<sup>2+</sup> in Solution by Ab Initio Molecular Dynamics Open
Analyzing the stable isotopic ratio of Ca offers valuable insights into a wide range of applications from climate reconstruction to bone cancer diagnosis and agricultural nutrient improvement. While the first hydration shell of Ca in solut…
View article: Morphology and symmetry driven by lattice accommodation in polycrystalline bcc–fcc core–shell metallic nanoparticles
Morphology and symmetry driven by lattice accommodation in polycrystalline bcc–fcc core–shell metallic nanoparticles Open
Body-centered-cubic–face-centered-cubic (bcc–fcc) multi-metallic nanoparticles (NPs) associating a single-crystal core (Fe, FeCo alloys, etc.) with a polycrystalline noble metal shell (Au, AuAg alloys, etc.) are perfectly symmetrical or mo…
View article: Exploring the formation of gold/silver nanoalloys with gas-phase synthesis and machine-learning assisted simulations
Exploring the formation of gold/silver nanoalloys with gas-phase synthesis and machine-learning assisted simulations Open
While nanoalloys are of paramount scientific and practical interest, the main processes leading to their formation are still poorly understood.
View article: Debye temperature of iron nanoparticles: Finite-size effects in the scaling regime
Debye temperature of iron nanoparticles: Finite-size effects in the scaling regime Open
International audience
View article: Self-organization mechanisms in a Fe-Au film: from isolated core-shell to multicore nanoparticles
Self-organization mechanisms in a Fe-Au film: from isolated core-shell to multicore nanoparticles Open
Many nanotechnological applications necessitate a high density of nanoparticles (NPs), making NP morphology control highly challenging. In this work, the morphology of bimetallic NPs formed by magnetron sputtering deposition of a Fe(3 nm)-…
View article: Silica-induced electron loss of silver nanoparticles
Silica-induced electron loss of silver nanoparticles Open
The effect of an amorphous silica matrix on the structure and charge distribution of silver nanoparticles is investigated by dispersion-corrected DFT calculations. A matrix-induced electron loss of silver nanoparticles is reported.
View article: Measuring transferability issues in machine-learning force fields: the example of gold–iron interactions with linearized potentials
Measuring transferability issues in machine-learning force fields: the example of gold–iron interactions with linearized potentials Open
Machine-learning force fields have been increasingly employed in order to extend the possibility of current first-principles calculations. However, the transferability of the obtained potential cannot always be guaranteed in situations tha…
View article: Equilibrium shape of core(Fe)–shell(Au) nanoparticles as a function of the metals volume ratio
Equilibrium shape of core(Fe)–shell(Au) nanoparticles as a function of the metals volume ratio Open
The equilibrium shape of nanoparticles is investigated to elucidate the various core–shell morphologies observed in a bimetallic system associating two immiscible metals, iron and gold, that crystallize in the bcc and fcc lattices, respect…
View article: How interface properties control the equilibrium shape of core–shell Fe–Au and Fe–Ag nanoparticles
How interface properties control the equilibrium shape of core–shell Fe–Au and Fe–Ag nanoparticles Open
The core and overall shapes of core–shell Fe–Au and Fe–Ag nanoparticles change with increasing amount of noble metal, as the result of different electronic structures of the Au/Fe and Ag/Fe interfaces.
View article: Complexity competes with transferability in machine-learning force fields: The example of Gold-Iron interactions
Complexity competes with transferability in machine-learning force fields: The example of Gold-Iron interactions Open
Machine-learning force fields have been increasingly employed in order to extend the possibility of current first-principle calculations. While the main approach consists in using a force field with the most universal and most complete ana…
View article: Measuring transferability issues in machine-learning force fields: The\n example of Gold-Iron interactions with linearized potentials
Measuring transferability issues in machine-learning force fields: The\n example of Gold-Iron interactions with linearized potentials Open
Machine-learning force fields have been increasingly employed in order to\nextend the possibility of current first-principles calculations. However, the\ntransferability of the obtained potential can not always be guaranteed in\nsituations…
View article: The 3D Design of Multifunctional Silver Nanoparticle Assemblies Embedded in Dielectrics
The 3D Design of Multifunctional Silver Nanoparticle Assemblies Embedded in Dielectrics Open
Many applications as optical spectroscopy, photothermal therapy, photovoltaics, or photocatalysis take advantage of the localized surface plasmon resonance of noble metal nanoparticles (NPs). Among them, AgNPs are multifunctional nano‐obje…
View article: Role of the shell thickness in the core transformation of magnetic core(Fe)-shell(Au) nanoparticles
Role of the shell thickness in the core transformation of magnetic core(Fe)-shell(Au) nanoparticles Open
International audience
View article: Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver/Silica Interface in Silver Nanoparticles Embedded in SiO<sub>2</sub>: Implications for Ag<sup>+</sup> Release
Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver/Silica Interface in Silver Nanoparticles Embedded in SiO<sub>2</sub>: Implications for Ag<sup>+</sup> Release Open
International audience
View article: Numerical modeling of chaotic bottom-up synthesis for alloy, Janus and core-shell nanoparticles
Numerical modeling of chaotic bottom-up synthesis for alloy, Janus and core-shell nanoparticles Open
While alloy, core-shell and Janus binary nanoclusters are found in more and more technological applications, their formation mechanisms are still poorly understood, especially during synthesis methods involving physical approaches. In this…
View article: Modeling Iron–Gold Nanoparticles Using a Dedicated Semi-Empirical Potential: Application to the Stability of Core–Shell Structures
Modeling Iron–Gold Nanoparticles Using a Dedicated Semi-Empirical Potential: Application to the Stability of Core–Shell Structures Open
Core–shell\nnanoparticles made from iron embedded in gold have a strong potential\ninterest in nanomedicine, the Au shell providing an efficient biocompatible\ncoating for the magnetic Fe core. With the aim of determining theoretically\nth…