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Finite temperature properties of (CO<inf>2</inf>)<inf>n</inf> clusters

Liu, H and Jordan, KD (2003) Finite temperature properties of (CO<inf>2</inf>)<inf>n</inf> clusters. Journal of Physical Chemistry A, 107 (30). 5703 - 5709. ISSN 1089-5639

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The parallel-tempering Monte Carlo procedure is used to characterize the (CO2)n, n = 6, 8, 13, and 19, clusters. The heat capacity curves of the n = 13 and 19 clusters are found to have pronounced peaks that can be associated with cluster melting. In addition, there is evidence of a low temperature "solid ↔ solid" transition in the case of (CO2)19. The low-energy minima and rearrangement pathways are determined and used to examine the complexity of the potential energy surfaces of the clusters.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Liu, H
Jordan, KDjordan@pitt.eduJORDAN
Date: 31 July 2003
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 107
Number: 30
Page Range: 5703 - 5709
DOI or Unique Handle: 10.1021/jp0345295
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
Date Deposited: 08 Apr 2013 17:26
Last Modified: 22 Jun 2021 13:56


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