Molecular dynamics study of orientational order and rotational melting in clusters of TeF 6
dc.contributor.author | Xu, Shimin | en_US |
dc.contributor.author | Bartell, Lawrence S. | en_US |
dc.date.accessioned | 2006-09-11T14:05:14Z | |
dc.date.available | 2006-09-11T14:05:14Z | |
dc.date.issued | 1994-03 | en_US |
dc.identifier.citation | Xu, Shimin; Bartell, Lawrence S.; (1994). "Molecular dynamics study of orientational order and rotational melting in clusters of TeF 6 ." Zeitschrift für Physik D Atoms, Molecules and Clusters 31(1): 117-123. <http://hdl.handle.net/2027.42/43961> | en_US |
dc.identifier.issn | 0178-7683 | en_US |
dc.identifier.issn | 1434-6079 | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/43961 | |
dc.description.abstract | Molecular dynamics simulations of the behavior of molecules in crystalline clusters of TeF 6 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 θ ( T ), the “orientational Lindemann index” δ θ ( T ), the “orientational angular distribution function” Q (θ, T ), and the “orientational pair-correlation function” g θ ( r, T ). All indicators implied that rotational melting occurred before translational melting, that it began with the outermost molecules, and that its onset for smaller 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. | en_US |
dc.format.extent | 880368 bytes | |
dc.format.extent | 3115 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | Springer-Verlag | en_US |
dc.subject.other | Physics | en_US |
dc.subject.other | Nanotechnology | en_US |
dc.subject.other | Quantum Physics | en_US |
dc.subject.other | Quantum Computing, Information and Physics | en_US |
dc.subject.other | Nonlinear Dynamics, Complex Systems, Chaos, Neural Networks | en_US |
dc.subject.other | Atoms, Molecules, Clusters and Plasmas | en_US |
dc.subject.other | Solid State Physics and Spectroscopy | en_US |
dc.subject.other | 36.40 | en_US |
dc.subject.other | 64.60.Qb | en_US |
dc.subject.other | 82.20.Wt | en_US |
dc.title | Molecular dynamics study of orientational order and rotational melting in clusters of TeF 6 | en_US |
dc.type | Article | en_US |
dc.subject.hlbsecondlevel | Physics | en_US |
dc.subject.hlbsecondlevel | Mathematics | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, 48109, Ann Arbor, MI, USA | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, 48109, Ann Arbor, MI, USA | en_US |
dc.contributor.affiliationumcampus | Ann Arbor | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/43961/1/10053_2005_Article_BF01426586.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1007/BF01426586 | en_US |
dc.identifier.source | Zeitschrift für Physik D Atoms, Molecules and Clusters | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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