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Título: Orbital-free molecular dynamics simulations of melting in Na_8 and Na_20 : Melting in steps
Autor: Aguado, Andrés
López, José Manuel
Alonso, Julio A.
Stott, Malcolm J.
Año del Documento: 1999
Editorial: American Institute of Physics
Descripción: Producción Científica
Documento Fuente: Journal of Chemical Physics v. 111, n. 13, (1999) p. 6026-6035
Resumen: The melting-like transitions of Na_8 and Na_20 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 are compared with other simulations. Both Na8 and Na_20 melt over a wide temperature range. For Na_8, a transition is observed to begin at ∼110 K, between a rigid phase and a phase involving isomerizations among the different permutational isomers of the ground state structure. The “liquid” phase is completely established at ∼220 K. For Na_20, two transitions are observed: the first, at ∼110 K, is associated with isomerization transitions among those permutational isomers of the ground state structure which are obtained by interchanging the positions of the surface-like atoms; the second, at ∼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 ∼220 K.
Materias (normalizadas): Física nuclear
Dinámica molecular
Revisión por Pares: SI
DOI: 10.1063/1.479899
Version del Editor:
Propietario de los Derechos: © Todos los derechos reservados
Idioma: eng
Derechos: info:eu-repo/semantics/restrictedAccess
Aparece en las colecciones:DEP33 - Artículos de revista

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