Unequal freezing and melting temperatures for clusters

Berry, R. Stephen; Jellinek, Julius; Natanson, G. A.

doi:10.1016/0009-2614(84)85119-2

Cited by 98 publications

(27 citation statements)

References 11 publications

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“…14,15 Not long after its was discovered in simulations, 16 the so-called dynamical coexistence phenomenon between solidlike and liquidlike phases received some experimental evidence by Hahn and Whetten who reported changes in the excitation spectrum of benzene-(argon) n clusters with increasing temperature.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of finite-temperature spectroscopy in van der Waals clusters. I. Probing phase changes in CaArn

Calvo

Spiegelman

Heitz

2003

The Journal of Chemical Physics

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The photoabsorption spectra of calcium-doped argon clusters CaArn are investigated at thermal equilibrium using a variety of theoretical and numerical tools. The influence of temperature on the absorption spectra is estimated using the quantum superposition method for a variety of cluster sizes in the range 6 ≤ n ≤ 146. At the harmonic level of approximation, the absorption intensity is calculated through an extension of the Gaussian theory by Wadi and Pollak [J. Chem. Phys. 110, 11890 (1999)]. This theory is tested on simple, few-atom systems in both the classical and quantum regimes for which highly accurate Monte Carlo data can be obtained. By incorporating quantum anharmonic corrections to the partition functions and respective weights of the isomers, we show that the superposition method can correctly describe the finite-temperature spectroscopic properties of CaArn systems. The use of the absorption spectrum as a possible probe of isomerization or phase changes in the argon cluster is discussed at the light of finite-size effects.

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Section: Introductionmentioning

confidence: 99%

Theoretical study of finite-temperature spectroscopy in van der Waals clusters. I. Probing phase changes in CaArn

Calvo

Spiegelman

Heitz

2003

The Journal of Chemical Physics

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“…However, it is now well established that even relatively small metal clusters can undergo a meltinglike transition with a significant latent heat. [10][11][12][13][14][15][16][17][18][19] Does the latent heat need to be considered when determining the dissociation energy? Figure 1 shows the relationship between solidlike and liquidlike clusters and the dissociation threshold.…”

Section: Introductionmentioning

confidence: 99%

Correlation between the latent heats and cohesive energies of metal clusters

Starace

Neal

Cao

et al. 2008

The Journal of Chemical Physics

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Dissociation energies have been determined for Al n + clusters ͑n =25-83͒ using a new experimental approach that takes into account the latent heat of melting. According to the arguments presented here, the cohesive energies of the solidlike clusters are made up of contributions from the dissociation energies of the liquidlike clusters and the latent heats for melting. The size-dependent variations in the measured dissociation energies of the liquidlike clusters are small and the variations in the cohesive energies of solidlike clusters result almost entirely from variations in the latent heats for melting. To compare with the measured cohesive energies, density-functional theory has been used to search for the global minimum energy structures. Four groups of low energy structures were found: Distorted decahedral fragments, fcc fragments, fcc fragments with stacking faults, and "disordered." For most cluster sizes, the measured and calculated cohesive energies are strongly correlated. The calculations show that the variations in the cohesive energies ͑and the latent heats͒ result from a combination of geometric and electronic shell effects. For some clusters an electronic shell closing is responsible for the enhanced cohesive energy and latent heat ͑e.g., n =37͒, while for others ͑e.g., n =44͒ a structural shell closing is the cause.

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“…It has been indicated that small, finite, clusters exhibit both solid-like and liquid-like forms which are assumed to be thermodynamically stable in certain range of temperature and some kind of phase change occur between them [4]. Clusters may exhibit a sharp lower limit of temperature for the thermodynamic stability of the liquid form and a higher sharp upper limit for the thermodynamic stability of the solid form.…”

Section: Introductionmentioning

confidence: 99%

“…Although it has been reported [13,14] that the small clusters containing magic numbers of argon have icosahedra symmetry, bulk solid argon is known to have the facecentered-cubic (fcc) crystal structure [13]. A crossover from icosahedral to fcc ordering at a cluster size of about 750 atoms has also been reported [13].…”

Section: Introductionmentioning

confidence: 99%

“…We attempt to answer the two questions implicitly posed in the theory and method section, previously. The model supposes that the energy levels E j (J) of the cluster are continuous functions of an order-parameter, J, measuring the non-rigidity of the cluster [13,14]. This study has also undertaken to help resolve the following issues: -What is the nature of the phase transition for small clusters containing non-magic numbers and possessing fcc ordering crystal structure?…”

Section: Introductionmentioning

confidence: 99%

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Phase change of Lennard-Jones nano clusters containing non magic numbers

Nasehzadeh

Etminan

2010

JICS

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Phase changes of Lennard-Jones clusters containing 4N 3 (N = 1-20) identical atoms in terms of solid and liquid phase-like forms have been studied by performing molecular dynamics (MD) simulation at sharply-bounded range of temperatures between freezing temperature (T f ) and melting temperature (T m ) and at constant pressure. The small differences between the free energies of clusters in different phase-like forms and also the non-rigidity of the cluster (0 d J d 1) as an order-parameter, which characterizes the phase transition, have been calculated. Plots of the free energy of phase change versus the non-rigidity indicate that the free energy is a continuous function of the non-rigidity and also different crystalline-like cores with different free energies correspond to the same non-rigidity factor at any given temperature.

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Unequal freezing and melting temperatures for clusters

Cited by 98 publications

References 11 publications

Theoretical study of finite-temperature spectroscopy in van der Waals clusters. I. Probing phase changes in CaArn

Theoretical study of finite-temperature spectroscopy in van der Waals clusters. I. Probing phase changes in CaArn

Correlation between the latent heats and cohesive energies of metal clusters

Phase change of Lennard-Jones nano clusters containing non magic numbers

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