2024/09/03 by Louis E. S. Hoffenberg, Alexander Khrabry, Hoffenberg, Louis E. S. +7
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Atomic and Molecular Clusters (physics.atm-clus) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Theoretical and Computational Physics #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.2409.02293
openalex publication_date 2024/09/03 · openalex created_date 2024/10/06 · openalex updated_date 2026/07/28
In this work, the melting phase transitions of Fen nanoclusters with 10 ≤ n ≤ 100 atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower temperatures than core melting. Surface and core melting points, and energetic melting points (temperatures of maximum heat capacity, Cv) are calculated for all cluster sizes. Melting properties are found to be strong functions of cluster structure. Cluster sizes with closed-shell structures always have first-order-like phase transitions. Almost one-third of cluster sizes in the analyzed range exhibit second-order-like phase transitions due to the presence of multiple structural configurations close in energy. 1-shell clusters with one to a few more atoms than a neighboring closed-shell structure have very low surface melting points and very high energetic melting points compared to their closed-shell counterparts. In clusters above 50 atoms with certain core structures, melting of the surface before the core was observed.