Title | Structures and rearrangements of LiCl clusters |
Publication Type | Journal Article |
Year of Publication | 2006 |
Authors | Croteau, T, Patey, GN |
Journal | Journal of Chemical Physics |
Volume | 124 |
Pagination | 7 |
Date Published | Jun |
Type of Article | Article |
ISBN Number | 0021-9606 |
Keywords | ALKALI-HALIDES, MOLECULAR-DYNAMICS SIMULATIONS |
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. |
URL | <Go to ISI>://000238730600028 |
