Cookies Policy

This site uses cookies. By continuing to browse the site you are agreeing to our use of cookies.

I accept this policy

Find out more here

Enhancement of fullerene stabilities from excited electronic states1

No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.

Brill’s MyBook program is exclusively available on BrillOnline Books and Journals. Students and scholars affiliated with an institution that has purchased a Brill E-Book on the BrillOnline platform automatically have access to the MyBook option for the title(s) acquired by the Library. Brill MyBook is a print-on-demand paperback copy which is sold at a favorably uniform low price.

Access this article

+ Tax (if applicable)
Add to Favorites
You must be logged in to use this functionality

image of Computing Letters

There is one factor in relative stabilities of isomeric fullerenes that has rarely been studied so far – contribution of excited electronic states. The contribution is clearly defined by the electronic partition function, supposing the related excitation energies can be evaluated. As temperatures in fullerene synthesis are high, the term should be taken into account. In this report the problem is studied on four isomeric systems. The first system is the set of five IPR (isolated pentagon rule) isomers of C78, relatively well known from experiment. The second system studied is a model set of four isomers of Mg@C72 (not yet isolated species). The third case consists of seven IPR isomers of C80. The last set is formed by six C74 cages. The electronic excitation energies are computed by limited configuration interaction (CI) approach, mostly with the ZINDO semiempirical method. Isomers of Mg@C72 are evaluated by means of the single-excitation CI or CI-Singles (CIS) in the standard LanL2DZ basis set. It is found that the electronic partition function can cause significant changes in the computed equilibrium relative concentrations of isomers at high temperatures. Metallofullerenes are more likely candidates for such enhanced effects.


Full text loading...


Data & Media loading...

Article metrics loading...



Can't access your account?
  • Tools

  • Add to Favorites
  • Printable version
  • Email this page
  • Subscribe to ToC alert
  • Get permissions
  • Recommend to your library

    You must fill out fields marked with: *

    Librarian details
    Your details
    Why are you recommending this title?
    Select reason:
    Computing Letters — Recommend this title to your library
  • Export citations
  • Key

  • Full access
  • Open Access
  • Partial/No accessInformation