Abnormally high melting temperature of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Sn</mml:mi></mml:mrow><mml:mrow><mml:mn>10</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>cluster

Joshi, Kavita; Kanhere, D. G.; Blundell, S. A.

doi:10.1103/physrevb.66.155329

Cited by 76 publications

(75 citation statements)

References 29 publications

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“…It may be recalled that at room temperature bulk Sn exists in a metallic phase (white tin), while in our previous work 20 we have shown Sn 10 to be a covalently bonded cluster. While we therefore expect the bonding within a TTP unit in Sn 20 to be covalent, it is interesting to examine the bonding between the TTP units.…”

Section: Resultsmentioning

confidence: 99%

“…This process is similar to the one observed in Sn 10 . 20 Since this rearrangement does not distort the TTP unit, the shape of the cluster remains prolate. The distortion of the TTP units themselves begins around 800 K. Starting at this temperature,…”

Section: Resultsmentioning

confidence: 99%

“…31 No S bend was observed either for Sn 10 in our previous work using the same LDA model. 20 As is well known, S bends for the solidlike to liquidlike transition in clusters typically occur only for special sizes, such as the complete…”

Section: The Gibbs Distribution P(e T ) = ω(E) Exp(−e/k B T )/Z(t )mentioning

confidence: 99%

“…As in our earlier paper, 20 we use ab initio Born-Oppenheimer molecular dynamics, within the LDA of DFT, and norm-conserving pseudopotentials. This first-principles treatment of electronic structure is highly desirable, since the directional covalent bonding in small Sn clusters would be hard to describe reliably by a parametrized potential, simultaneously for the ground state and for the higher-lying isomers and liquidlike forms crucial for understanding the melting properties.…”

Section: Introductionmentioning

confidence: 99%

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Thermodynamics of tin clusters

2003

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We report the results of detailed thermodynamic investigations of the Sn 20 cluster using densityfunctional molecular dynamics. These simulations have been performed over a temperature range of 150 to 3000 K, with a total simulation time of order 1 ns. The prolate ground state and low-lying isomers consist of two tricapped trigonal prism (TTP) units stacked end to end. The ionic specific heat, calculated via a multihistogram fit, shows a small peak around 500 K and a shoulder around 850 K. The main peak occurs around 1200 K, about 700 K higher than the bulk melting temperature, but significantly lower than that for Sn 10 . The main peak is accompanied by a sharp change in the prolate shape of the cluster due to the fusion of the two TTP units to form a compact, near spherical structure with a diffusive liquidlike ionic motion. The small peak at 500 K is associated with rearrangement processes within the TTP units, while the shoulder at 850 K corresponds to distortion of at least one TTP unit, preserving the overall prolate shape of the cluster. At all temperatures observed, the bonding remains covalent.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: The Gibbs Distribution P(e T ) = ω(E) Exp(−e/k B T )/Z(t )mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Thermodynamics of tin clusters

2003

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“…These experimental findings have motivated many theoretical investigations on the finite-temperature behavior of clusters. 12,13,14,15,16,17,18 Simulations based on first principles have been particularly successful in quantitatively explaining the factors behind the size-dependent variations in the melting behavior of clusters. 17 Thus, a confluence of recent advances in experimental methods and theoretical studies using first principles methods have set the stage for a major increase in our understanding of phase transitions in these small systems.…”

Section: Introductionmentioning

confidence: 99%

Size-sensitive melting characteristics of gallium clusters: Comparison of experiment and theory forGa17+andGa20

et al. 2006

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Experiments and simulations have been performed to examine the finite-temperature behavior of Ga17 + and Ga20 + clusters. Specific heats and average collision cross sections have been measured as a function of temperature, and the results compared to simulations performed using first principles Density-Functional Molecular-Dynamics. The experimental results show that while Ga17 + apparently undergoes a solid-liquid transition without a significant peak in the specific-heat, Ga20 + melts with a relatively sharp peak. Our analysis of the computational results indicate a strong correlation between the ground-state geometry and the finite-temperature behavior of the cluster. If the ground-state geometry is symmetric and "ordered" the cluster is found to have a distinct peak in the specific-heat. However, if the ground-state geometry is amorphous or "disordered" the cluster melts without a peak in the specific-heat.

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Size and Confinement Effect on Nanostructures

Sun

2006

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Abnormally high melting temperature of theSn10cluster

Cited by 76 publications

References 29 publications

Thermodynamics of tin clusters

Thermodynamics of tin clusters

Size-sensitive melting characteristics of gallium clusters: Comparison of experiment and theory forGa17+andGa20

Size and Confinement Effect on Nanostructures

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