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The parallel-tempering Monte Carlo procedure is used to characterize the (CO 2 ) 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 (CO 2 ) 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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Liu et al. (2003) studied this question.
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