dorsal/arxiv
View SchemaMagic number behavior for heat capacities of medium sized classical Lennard-Jones clusters
| Authors | D. D. Frantz |
|---|---|
| Categories | |
| ArXiv ID | physics/0107013 |
| URL | https://arxiv.org/abs/physics/0107013 |
| DOI | 10.1063/1.1397329 |
Abstract
Monte Carlo methods were used to calculate heat capacities as functions of temperature for classical atomic clusters of aggregate sizes $25 \leq N \leq 60$ that were bound by pairwise Lennard-Jones potentials. The parallel tempering method was used to overcome convergence difficulties due to quasiergodicity in the solid-liquid phase-change regions. All of the clusters studied had pronounced peaks in their heat capacity curves, most of which corresponded to their solid-liquid phase-change regions. The heat capacity peak height and location exhibited two general trends as functions of cluster size: for $N = 25$ to 36, the peak temperature slowly increased, while the peak height slowly decreased, disappearing by $N = 37$; for $N = 30$, a very small secondary peak at very low temperature emerged and quickly increased in size and temperature as $N$ increased, becoming the dominant peak by $N = 36$. Superimposed on these general trends were smaller fluctuations in the peak heights that corresponded to ``magic number'' behavior, with local maxima found at $N = 36, 39, 43, 46$ and 49, and the largest peak found at $N = 55$. These magic numbers were a subset of the magic numbers found for other cluster properties, and can be largely understood in terms of the clusters' underlying geometries. Further insights into the melting behavior of these clusters were obtained from quench studies and by examining rms bond length fluctuations.
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"abstract": "Monte Carlo methods were used to calculate heat capacities as functions of\ntemperature for classical atomic clusters of aggregate sizes $25 \\leq N \\leq\n60$ that were bound by pairwise Lennard-Jones potentials. The parallel\ntempering method was used to overcome convergence difficulties due to\nquasiergodicity in the solid-liquid phase-change regions. All of the clusters\nstudied had pronounced peaks in their heat capacity curves, most of which\ncorresponded to their solid-liquid phase-change regions. The heat capacity peak\nheight and location exhibited two general trends as functions of cluster size:\nfor $N = 25$ to 36, the peak temperature slowly increased, while the peak\nheight slowly decreased, disappearing by $N = 37$; for $N = 30$, a very small\nsecondary peak at very low temperature emerged and quickly increased in size\nand temperature as $N$ increased, becoming the dominant peak by $N = 36$.\nSuperimposed on these general trends were smaller fluctuations in the peak\nheights that corresponded to ``magic number\u0027\u0027 behavior, with local maxima found\nat $N = 36, 39, 43, 46$ and 49, and the largest peak found at $N = 55$. These\nmagic numbers were a subset of the magic numbers found for other cluster\nproperties, and can be largely understood in terms of the clusters\u0027 underlying\ngeometries. Further insights into the melting behavior of these clusters were\nobtained from quench studies and by examining rms bond length fluctuations.",
"arxiv_id": "physics/0107013",
"authors": [
"D. D. Frantz"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1063/1.1397329",
"title": "Magic number behavior for heat capacities of medium sized classical Lennard-Jones clusters",
"url": "https://arxiv.org/abs/physics/0107013"
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