Symmetry loss as a criterion for cluster melting, with application to (D2)13

V. Buch; E. Gershgoren; H. Zabrodsky Hel-Or; D. Avnir

doi:10.1016/0009-2614(95)01173-0

Symmetry loss as a criterion for cluster melting, with application to (D₂)₁₃

V. Buch, E. Gershgoren, H. Zabrodsky Hel-Or, D. Avnir

Research output: Contribution to journal › Article › peer-review

Abstract

Continuous symmetry measures are proposed as mathematical tools to quantify the extent of cluster symmetry as a function of temperature. In particular, the continuous variation of symmetry as a function of temperature is suggested as a structural criterion for the follow-up of melting in computational studies of clusters. Numerical tests are presented for the (ortho-D₂)₁₃ cluster. A thermal distribution of configurations for this cluster was obtained using the path integral Monte Carlo technique. The continuous symmetry measure selected to follow the structural changes of these nearly icosahedral structures was the degree of centrosymmetricity. It is found to have some conceptual advantages and better numerical properties in comparison with the standard root mean square fluctuations in the intermolecular distance, commonly applied as a criterion of cluster melting.

Original language	English
Pages (from-to)	149-153
Number of pages	5
Journal	Chemical Physics Letters
Volume	247
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(95)01173-0
State	Published - 15 Dec 1995
Externally published	Yes

Bibliographical note

Funding Information:
VB and DA thank the Israel Science Foundation for grants supporting the cluster studies and the symmetry studies. DA also thanks the Robert Szold Institute for Applied Science of the P.E.F. Israel Endowment Fund. DA and VB are members of the F. Haber Research Center for Molecular Dynamics. DA is a member of the Farkas Center for Light Energy Conversion. Ms. Anna Krilova is acknowledged gratefully for programming help.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/0009-2614(95)01173-0

Cite this

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title = "Symmetry loss as a criterion for cluster melting, with application to (D2)13",

abstract = "Continuous symmetry measures are proposed as mathematical tools to quantify the extent of cluster symmetry as a function of temperature. In particular, the continuous variation of symmetry as a function of temperature is suggested as a structural criterion for the follow-up of melting in computational studies of clusters. Numerical tests are presented for the (ortho-D2)13 cluster. A thermal distribution of configurations for this cluster was obtained using the path integral Monte Carlo technique. The continuous symmetry measure selected to follow the structural changes of these nearly icosahedral structures was the degree of centrosymmetricity. It is found to have some conceptual advantages and better numerical properties in comparison with the standard root mean square fluctuations in the intermolecular distance, commonly applied as a criterion of cluster melting.",

author = "V. Buch and E. Gershgoren and {Zabrodsky Hel-Or}, H. and D. Avnir",

note = "Funding Information: VB and DA thank the Israel Science Foundation for grants supporting the cluster studies and the symmetry studies. DA also thanks the Robert Szold Institute for Applied Science of the P.E.F. Israel Endowment Fund. DA and VB are members of the F. Haber Research Center for Molecular Dynamics. DA is a member of the Farkas Center for Light Energy Conversion. Ms. Anna Krilova is acknowledged gratefully for programming help.",

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AU - Zabrodsky Hel-Or, H.

AU - Avnir, D.

N1 - Funding Information: VB and DA thank the Israel Science Foundation for grants supporting the cluster studies and the symmetry studies. DA also thanks the Robert Szold Institute for Applied Science of the P.E.F. Israel Endowment Fund. DA and VB are members of the F. Haber Research Center for Molecular Dynamics. DA is a member of the Farkas Center for Light Energy Conversion. Ms. Anna Krilova is acknowledged gratefully for programming help.

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AB - Continuous symmetry measures are proposed as mathematical tools to quantify the extent of cluster symmetry as a function of temperature. In particular, the continuous variation of symmetry as a function of temperature is suggested as a structural criterion for the follow-up of melting in computational studies of clusters. Numerical tests are presented for the (ortho-D2)13 cluster. A thermal distribution of configurations for this cluster was obtained using the path integral Monte Carlo technique. The continuous symmetry measure selected to follow the structural changes of these nearly icosahedral structures was the degree of centrosymmetricity. It is found to have some conceptual advantages and better numerical properties in comparison with the standard root mean square fluctuations in the intermolecular distance, commonly applied as a criterion of cluster melting.

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