2001
DOI: 10.1021/jp0018504
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Melting in Large Sodium Clusters:  An Orbital-Free Molecular Dynamics Study

Abstract: The melting-like transition in sodium clusters NaN , with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-Parrinello technique is used which scales linearly with system size allowing investigation of the thermal behaviour of large clusters. The ground state isomer of Na142 (an uncomplete three-shell icosahedron) melts in two steps: the first one (at ≈ 240 K) is characterized by the high mobility of the atoms located on the cluster surface… Show more

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Cited by 63 publications
(72 citation statements)
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“…30 But the problem of performing a realistic global optimization search is exponentially difficult as size increases, so finding the global minima of clusters with 55 atoms or more becomes impractical. In our previous work 8 we directly started from icosahedral isomers for Na 55 , Na 92 and Na 142 , as there is some experimental 9 and theoretical 31 indications that suggest icosahedral packing in sodium clusters, and found a good agreement with the experimental results of Haberland's group. 10 Simulated annealing runs for Na 92 and Na 142 always led to disordered structures with an energy higher than that of the corresponding icosahedral isomer.…”
Section: Resultsmentioning
confidence: 59%
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“…30 But the problem of performing a realistic global optimization search is exponentially difficult as size increases, so finding the global minima of clusters with 55 atoms or more becomes impractical. In our previous work 8 we directly started from icosahedral isomers for Na 55 , Na 92 and Na 142 , as there is some experimental 9 and theoretical 31 indications that suggest icosahedral packing in sodium clusters, and found a good agreement with the experimental results of Haberland's group. 10 Simulated annealing runs for Na 92 and Na 142 always led to disordered structures with an energy higher than that of the corresponding icosahedral isomer.…”
Section: Resultsmentioning
confidence: 59%
“…34 The melting temperatures of K clusters are also smaller than those of Na clusters 7,8 for all the sizes studied. The percentage reduction in melting temperature is substantially larger than in the bulk and a slightly decreasing function of cluster size (19 %, 17 %, 16 % and 15 % for N=20, 55, 92, and 142, respectively).…”
Section: Resultsmentioning
confidence: 94%
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