D5h C50X10: Saturn-like fullerene derivatives (X=F, Cl, Br)

Details D5h C50X10: Saturn-like fullerene derivatives (X=F, Cl, Br) D5h C50X10: Saturn-like fullerene derivatives (X=F, Cl, Br)

Sep 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005jchph.123i4305c&link_type=abstract

Journal of Chemical Physics, Volume 123, Issue 9, pp. 094305-094305-4 (2005).

Physics

Chemical Physics

5

Spectroscopy And Geometrical Structure Of Clusters, Stability And Fragmentation Of Clusters, Electronic And Magnetic Properties Of Clusters, Density-Functional Theory

Scientific paper

Based on the recently reported D5h C50, the geometries and stabilities of its Saturn-like derivatives C50X10 (X=F, Cl, Br) have been investigated by DFT method. Compared with C50, the equatorial carbon atoms in C50X10 have been saturated by halogens and change to sp3 hybridization to release the large angle strain. Because the equatorial carbon atoms have been taken out of the π system by the halogens ``ring,'' the C50X10 system has been split into two well-delocalized conjugated annulene subunits, and then the electronic stabilization has been enhanced.

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