@article {1371,
	title = {Structures and rearrangements of LiCl clusters},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {24},
	year = {2006},
	note = {ISI Document Delivery No.: 059KBTimes Cited: 3Cited Reference Count: 15},
	month = {Jun},
	pages = {7},
	type = {Article},
	abstract = {Molecular dynamics simulations are used to investigate the low-temperature structures and temperature-driven rearrangements of (LiCl)(n) clusters, with n ranging from 3 to 500. It is found that for n <= 32 expanded, ring-based structures are energetically more stable than cubic (rocksalt) forms at low temperature. For n >= 108, the cubic structures are lower in energy, but as the clusters are heated rearrangements to expanded structures occur well below the melting temperature. Hexagonal (LiCl)(3) rings are a distinguishing feature of the expanded, ring-based structures. Highly asymmetric ion sizes are essential for the formation of the expanded structures. Similar transitions from more-ordered to less-ordered solid states are not found for corresponding (KCl)(n) clusters, which remain in the cubic structure until they melt. (c) 2006 American Institute of Physics.},
	keywords = {ALKALI-HALIDES, MOLECULAR-DYNAMICS SIMULATIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000238730600028},
	author = {Croteau, T. and Patey, G. N.}
}
