Cube to cage transitions in (H2O)n (n=12, 16, and 20)
10.1063/1.472190
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Molecular dynamics computer simulations were performed for (H2O)n (n=12, 16, and 20) followed by systematic quenching under a polarizable and a nonpolarizable model to determine the minimum energy structures each favored. Ab initio calculations were done on several minima for (H2O)12 to determine their relative energies. The polarizable model prefers cagelike structures for all cluster sizes, whereas the nonpolarizable model predicts minima of fused cubes for (H2O)12 and (H2O)16 but makes the transition to a cagelike minimum at (H2O)20.

Bibliography

Sremaniak, L. S., Perera, L., & Berkowitz, M. L. (1996). Cube to cage transitions in (H2O)n (n=12, 16, and 20). The Journal of Chemical Physics, 105(9), 3715–3721.

Authors 3
  1. Laura S. Sremaniak (first)
  2. Lalith Perera (additional)
  3. Max L. Berkowitz (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 9:59 a.m.)
Deposited 1 year, 6 months ago (Feb. 11, 2024, 5:05 a.m.)
Indexed 1 year, 6 months ago (Feb. 11, 2024, 5:41 a.m.)
Issued 29 years ago (Sept. 1, 1996)
Published 29 years ago (Sept. 1, 1996)
Published Print 29 years ago (Sept. 1, 1996)
Funders 0

None

@article{Sremaniak_1996, title={Cube to cage transitions in (H2O)n (n=12, 16, and 20)}, volume={105}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.472190}, DOI={10.1063/1.472190}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sremaniak, Laura S. and Perera, Lalith and Berkowitz, Max L.}, year={1996}, month=sep, pages={3715–3721} }