Peculiar thermodynamic properties of LJ N (N = 39–55) clusters
Physics Department, Zonguldak Karaelmas University, 67100 Zonguldak, Turkey
Corresponding author: a firstname.lastname@example.org
Revised: 4 January 2008
Published online: 16 May 2008
The solid-liquid phase transitions of Lennard-Jones clusters LJN (N=39–55) were simulated by a microcanonical molecular dynamics method using Lennard-Jones potential, and their thermodynamic quantities were calculated. The caloric curves of clusters (except N=42) have S-bend. To understand this behaviour, configurational and total entropies were evaluated, and dents on the entropy curves were taken as a sign of negative heat capacity. The heat capacities were evaluated for N=39–55 clusters using configurational entropy data. The potential energy distributions have bimodal behaviour for all clusters in the given range at the melting temperature. The distinct melting behaviour of LJ42 was explained by the topology of the potential energy surface by examining the isomer distributions at phase transitions for LJ39-LJ55. The isomer distributions were found to be a useful way to interpret this behaviour and melting dynamics in general. Melting temperature, latent heat and entropy change upon melting values were reported and are consistent with literature values and values calculated from bulk thermodynamic properties. The dependence of these quantities on the size of the clusters was examined and it is found that latent heat is the key quantity to determine the magic numbers.
PACS: 36.40.-c – Atomic and molecular clusters / 36.40.Ei – Phase transitions in clusters / 65.40.Ba – Heat capacity
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008