RONCAGLIA , Cesare

We propose a scheme for the automatic separation (i.e., clustering) of data sets composed of several nanoparticle (NP) structures by means of Machine Learning techniques. These data sets originate from atomistic simulations, such as global optimizations searches and molecular dynamics simulations, which can produce large outputs that are often...

The deformation of interatomic distances with respect to those of the perfect crystal generates atomic-level strain. In nanoalloys, strain can arise because of finite size, morphology, domain structure and lattice mismatch between their atomic compounds. Strain can strongly affect the functional properties of nanoalloys, as it alters their...

Finite-temperature structures of Cu, Ag, and Au metal nanoclusters are calculated in the entire temperature range from 0 K to melting using a computational methodology that we proposed recently [M. Settem et al., Nanoscale 14, 939 (2022)]. In this method, Harmonic Superposition Approximation (HSA) and Parallel Tempering Molecular Dynamics...

The growth pathways from tetrahedral to multiply twinned gold nanoparticles in the gas phase are studied by molecular dynamics simulations supported by density functional theory calculations. Our results show that the growth from a tetrahedron to a multiple twin can take place by different pathways: directly from a tetrahedron to a decahedron...

: The growth of Ag clusters on amorphous carbon substrates is studied in situ by X-ray scattering experiments, whose final outcome is imaged by electron microscopy. The real-time analysis of the growth process at room temperature shows the formation of a large majority of icosahedral structures by a shell-by-shell growth mode which produces...

The multi-dimensional potential energy surface (PES) of a nanoparticle, such as a bare cluster of metal atoms, controls both the structure and dynamic behaviour of the particle. These properties are the subject of numerous theoretical simulations. However, quantitative experimental measurements of critical PES parameters are needed to regulate...

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