Help Privacy Policy Disclaimer
  Advanced SearchBrowse




Journal Article

A density functional study on the shape of C180 and C240 fullerenes

There are no MPG-Authors in the publication available
External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available

Bakowies, D., Bühl, M., & Thiel, W. (1995). A density functional study on the shape of C180 and C240 fullerenes. Chemical Physics Letters, 247(4-6), 491-493. doi:10.1016/S0009-2614(95)01222-2.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0027-C105-1
At the gradient-corrected BP86/SV level of density functional theory, the fully optimised, facetted geometry of Ih-C180 is 126 kcal/mol lower in energy than an optimised spherical structure where all atoms are constrained to lie on the same sphere. Likewise, using MNDO geometries, facetted Ih-C240 is more stable than the constrained spherical form by 203 and 202 kcal/mol at the non-local BP86/SV and the local VWN/SV levels, respectively. These findings are at variance with predictions from local density functional calculations employing the divide-and-conquer approximation and the Harris functional, but confirm the results of recent MNDO and ab initio SCF studies.