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 journalArticlepeer-review


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 languageEnglish
Pages (from-to)149-153
Number of pages5
JournalChemical Physics Letters
Issue number1-2
StatePublished - 15 Dec 1995
Externally publishedYes

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


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