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...
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2023 (v1)PublicationUploaded on: February 14, 2024
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2023 (v1)Publication
A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large data set of parallel tempering molecular dynamics simulations of gold clusters of 90 and 147 atoms, silver clusters of 147 atoms, and copper clusters of 147 atoms,...
Uploaded on: February 14, 2024 -
2024 (v1)Publication
Adopting an advanced microscopic model of the Au-graphite interaction, a systematic study of Au nanoclusters (up to sizes of 11 238 atoms) on graphene and on graphite is carried out to explore their structure and energy landscape. Using parallel tempering molecular dynamics, structural distribution as a function of temperature is calculated in...
Uploaded on: October 15, 2024 -
2023 (v1)Publication
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Uploaded on: February 4, 2024