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Roles of dynamical symmetry breaking in driving oblate-prolate transitions of atomic clusters

Oka, Yurie and Yanao, Tomohiro and Koon, Wang Sang (2015) Roles of dynamical symmetry breaking in driving oblate-prolate transitions of atomic clusters. Journal of Chemical Physics, 142 (13). Art. No. 134105. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20150507-103425333

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Abstract

This paper explores the driving mechanisms for structural transitions of atomic clusters between oblate and prolate isomers. We employ the hyperspherical coordinates to investigate structural dynamics of a seven-atom cluster at a coarse-grained level in terms of the dynamics of three gyration radii and three principal axes, which characterize overall mass distributions of the cluster. Dynamics of gyration radii is governed by two kinds of forces. One is the potential force originating from the interactions between atoms. The other is the dynamical forces called the internal centrifugal forces, which originate from twisting and shearing motions of the system. The internal centrifugal force arising from twisting motions has an effect of breaking the symmetry between two gyration radii. As a result, in an oblate isomer, activation of the internal centrifugal force that has the effect of breaking the symmetry between the two largest gyration radii is crucial in triggering structural transitions into prolate isomers. In a prolate isomer, on the other hand, activation of the internal centrifugal force that has the effect of breaking the symmetry between the two smallest gyration radii is crucial in triggering structural transitions into oblate isomers. Activation of a twisting motion that switches the movement patterns of three principal axes is also important for the onset of structural transitions between oblate and prolate isomers. Based on these trigger mechanisms, we finally show that selective activations of specific gyration radii and twisting motions, depending on the isomer of the cluster, can effectively induce structural transitions of the cluster. The results presented here could provide further insights into the control of molecular reactions.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.4915928DOIArticle
http://scitation.aip.org/content/aip/journal/jcp/142/13/10.1063/1.4915928PublisherArticle
Additional Information:© 2015 AIP Publishing LLC. Received 22 January 2015; accepted 11 March 2015; published online 2 April 2015. This work has been partially supported by JSPS Grants-in- Aid, Nos. 23740300 and 26800207, and by Waseda University Grant for SR 2012A-602.
Funders:
Funding AgencyGrant Number
Japan Society for the Promotion of Science (JSPS) Grants-in-Aid23740300
Japan Society for the Promotion of Science (JSPS) Grants-in-Aid26800207
Waseda University GrantSR 2012A-602
Issue or Number:13
Record Number:CaltechAUTHORS:20150507-103425333
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20150507-103425333
Official Citation: Roles of dynamical symmetry breaking in driving oblate-prolate transitions of atomic clusters Yurie Oka, Tomohiro Yanao and Wang Sang Koon J. Chem. Phys. 142, 134105 (2015); http://dx.doi.org/10.1063/1.4915928
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:57330
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:07 May 2015 19:46
Last Modified:03 Oct 2019 08:23

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