NDLI: Cubic and hexagonal symmetries in LiCl nanoclusters

Content Provider	Springer Nature Link
Author	Rodrigues, P. C.R. Silva Fernandes, F. M.S.
Copyright Year	2007
Abstract	Cubic and hexagonal symmetries are observed in molecular dynamics simulations of lithium chloride unconstrained nanoclusters, using the Born-Mayer-Huggins (BMH) potential model. Phase changes between the two solid phases, and solid-liquid coexistences, are studied for LiCl clusters with a number of ions ranging from 1000 to 5292. A stability analysis of the clusters and bulk systems, at 0K, is presented, using the BMH and the Michielsen-Woerlee-Graaf (MWG) potential models. The cubic structure from the BMH model is slightly more stable than the hexagonal one for cluster sizes between 1000 and ~10 000 ions. For higher cluster sizes and bulk LiCl the opposite is true. Moreover, at 0K, the bulk cubic phase from the MWG potential is significantly more stable than the hexagonal one. Thus, the BMH potential model seems unrealistic for large clusters and the bulk as far as a comparison with experiment is concerned. Finally, a fairly good correlation of the simulation results is obtained by means of a theoretical model recently reported by us.
Starting Page	109
Ending Page	116
Page Count	8
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	44
Issue Number	1
e-ISSN	14346079
Language	English
Publisher	EDP Sciences
Publisher Date	2007-05-04
Publisher Place	Les Ulis
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Atoms, Molecules, Clusters and Plasmas Nanotechnology Quantum Physics Quantum Computing, Information and Physics Complexity Solid State Physics and Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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