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U. Landman et al., in The Physics and Chemistry of Clusters, edited by E. E. B. Campbell and M. Larsson, Proceedings of Nobel Symposium 117 (World Scientific, Singapore, 2001), p. 42.
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Landman, U.1
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6
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edited by W. Ekardt (Wiley, Chichester)
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C. Yannouleas, U. Landman, and R. N. Barnett, in Metal Clusters, edited by W. Ekardt (Wiley, Chichester, 1999), p. 145;
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Barnett, R.N.3
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Carlier, F.3
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13
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33646622956
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note
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The FT-SCM [10] is an extension of the zero-temperature SCM C. Yannouleas and U. Landman, Phys. Rev. B 51, 1902 (1995);
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Phys. Rev. B
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Yannouleas, C.1
Landman, U.2
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15
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0001410813
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note; for Li
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and it incorporates triaxial deformations, single-particle electronic entropy, and thermal averaging over the shape fluctuations. In the SCM approach, the total free energy of a finite system of interacting delocalized electrons is divided into two contributions: a part that varies smoothly with the system size and thus coincides with the LDM, and an oscillatory term accounting for the quantal shell effects. In keeping with the experimental analysis [13], the LDM curvature coefficients were taken to be zero, while the surface coefficients for Li, Na, and K were taken as 1.30, 0.85, and 0.70 eV, respectively. The temperature dependence of these coefficients was neglected. For the rest of coefficients of the FT-SCM, see the first part of this reference for Na and K, and C. Yannouleas and U. Landman, J. Chem. Phys. 107, 1032 (1997) for Li.
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J. Chem. Phys.
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Yannouleas, C.1
Landman, U.2
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16
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0001760563
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C. Bréchignac, H. Busch, Ph. Cahuzac, and J. Leygnier, J. Chem. Phys. 101, 6992 (1994).
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J. Chem. Phys.
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Bréchignac, C.1
Busch, H.2
Cahuzac, Ph.3
Leygnier, J.4
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17
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84988777116
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note
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Previous experimentally determined Q values, obtained via Born-Haber cycles and employing a low-temperature value of the dimer dissociation energy, are in agreement with the theoretical zero-temperature SCM results.
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18
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0000061955
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note
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2+ clusters consist of vibrational and configurational terms. The latter is negligible for N < 50, and the former (modeled in our calculations via the cluster-shape fluctuations, see Ref. [12]) merely broadens the electronic density of states while maintaining the shell structure, even at elevated temperatures [O. B. Christensen et al., Phys. Rev. Lett. 66, 2219 (1991)]. This leaves the electronic entropy as the main factor influencing the thermal dependence of the shell structure and the distribution of fission products.
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Phys. Rev. Lett.
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Christensen, O.B.1
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