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• W2510103704 abstract "Thermodynamic response of small clusters is a challenging area of exploration, both experimentally and theoretically. In this article, we study the thermodynamic behavior of small Pb clusters (size 16–24) using Born–Oppenheimer molecular dynamics. A new ground state structure is reported for Pb20. Except for Pb21, all clusters fragment at temperatures above Tm[bulk] and show no signs of melting. Characteristic behavior like restricted diffusion and solid–solid transition is discussed in detail. Variation in the isomerization temperature of these clusters is explained using the bond length analysis. Root mean square bond length fluctuations (δrms) along with distribution of atoms about center of mass of the cluster as a function of time and distance–energy (DE) plots are used to bring out the essential features of Pb cluster thermodynamics. Analysis carried out using these parameters, and their interpretation regarding state of the system, are discussed in detail. We highlight that it is not possible to define “liquid state” for these small clusters, in the conventional frame of understanding." @default.
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• W2510103704 date "2015-10-05" @default.
• W2510103704 modified "2023-10-01" @default.
• W2510103704 title "Multifaceted Thermodynamics of Pb_<i>n</i> (<i>n</i> = 16–24) Clusters: A Case Study" @default.
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• W2510103704 doi "https://doi.org/10.1021/acs.jpcc.5b05250" @default.
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