| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7605153 | International Journal of Mass Spectrometry | 2014 | 7 Pages |
Abstract
- Equilibrium geometries and associated electronic and energetic properties of PCBMn (n = 1-5).
- The maximally stable structures identified tend to include a PCBM dimer motif.
- The significance of van-der-Waals effects for the prevailing bonding mechanism is demonstrated.
- OPLS force fields turn out to be effective stability predictors for PCBMn.
- The KS HOMO-LUMO gaps obtained may be useful to diagnose PCBM clustering in organic photocells.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Alexander Kaiser, Michael Probst, Holly A. Stretz, Frank Hagelberg,