| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379122 | Chemical Physics Letters | 2016 | 7 Pages |
Abstract
- Vibrational frequencies of C6n2H6n (n = 2-12) coronenes have been calculated.
- C6n2H6n coronenes are expected to switch to a nonplanar geometry at around n = 9-12.
- A single graphene sheet is predicted to bend by sagging in the middle.
- Popular methods (Hartree-Fock and DFT) can produce anomalous imaginary frequencies.
- Calculations on extended systems require further basis set development.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Peter B. Karadakov,