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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Abstract

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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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Liu, H Jordan, KD jordan@pitt.edu JORDAN
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:	13 Jun 2021 00:55
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/18058

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