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• W3100803645 abstract "The melting-like transitions of Na8 and Na20 are investigated by ab initio constant energy molecular dynamics simulations, using a variant of the Car-Parrinello method which employs an explicit electronic kinetic energy functional of the density, thus avoiding the use of one-particle orbitals. Several melting indicators are evaluated in order to determine the nature of the various transitions, and compared with other simulations. Both Na8 and Na20 melt over a wide temperature range. For Na8, a transition is observed to begin at approx. 110 K, between a rigid phase and a phase involving isomerizations between the different permutational isomers of the ground state structure. The ``liquid'' phase is completely established at approx. 220 K. For Na20, two transitions are observed: the first, at approx. 110 K, is associated with isomerization transitions between those permutational isomers of the ground state structure which are obtained by interchanging the positions of the surface-like atoms; the second, at approx. 160 K, involves a structural transition from the ground state isomer to a new set of isomers with the surface molten. The cluster is completely ``liquid'' at approx. 220 K." @default.
• W3100803645 created "2020-11-23" @default.
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• W3100803645 date "1999-10-01" @default.
• W3100803645 modified "2023-09-26" @default.
• W3100803645 title "Orbital-free molecular dynamics simulations of melting in Na8 and Na20: Melting in steps" @default.
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• W3100803645 doi "https://doi.org/10.1063/1.479899" @default.
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