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Titolo:
MOLECULAR-DYNAMICS STUDY OF ORIENTATIONAL ORDER AND ROTATIONAL MELTING IN CLUSTERS OF TEF6
Autore:
XU SM; BARTELL LS;
Indirizzi:
UNIV MICHIGAN,DEPT CHEM ANN ARBOR MI 48109
Titolo Testata:
Zeitschrift fur Physik. D, Atoms, molecules and clusters
fascicolo: 1-2, volume: 31, anno: 1994,
pagine: 117 - 123
SICI:
0178-7683(1994)31:1-2<117:MSOOOA>2.0.ZU;2-L
Fonte:
ISI
Lingua:
ENG
Soggetto:
SULFUR-HEXAFLUORIDE; CRYSTALLINE PHASE; ELECTRON-DIFFRACTION; PARALLEL COMPUTER; PLASTIC PHASE; SIMULATION; SF6; TRANSITION; PARTICLES; MODEL;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
33
Recensione:
Indirizzi per estratti:
Citazione:
S.M. Xu e L.S. Bartell, "MOLECULAR-DYNAMICS STUDY OF ORIENTATIONAL ORDER AND ROTATIONAL MELTING IN CLUSTERS OF TEF6", Zeitschrift fur Physik. D, Atoms, molecules and clusters, 31(1-2), 1994, pp. 117-123

Abstract

Molecular dynamics simulations of the behavior of molecules in crystalline clusters of TeF6 were carried out on systems of 100, 150, 250, and 350 molecules. Several diagnostic functions were applied to investigate whether rotational melting occurred before translational melting. These functions included the coefficient of rotational diffusion D(theta)(T), the ''orientational Lindemann index'' delta(theta)(T), the ''orientational angular distribution function'' Q(theta, T), and the ''orientational pair-correlation function'' g(theta)(r, T). All indicators implied that rotational melting occurred before translational melting, that it began with the outermost molecules, and that its onset forsmaller clusters was at lower temperatures than for larger clusters. Results also showed that the rotational transition coincided with the transition from a lower symmetry phase (monoclinic) to cubic, a phenomenon that had been noted by others to occur with some regularity for systems of globular molecules.

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Documento generato il 24/09/20 alle ore 10:26:25