Structure and stability of the defect fullerene clusters of C60: C59, C58, and C57
Abstract
We have performed density functional calculations for the structures and stabilities of various isomers of the defect fullerene clusters of C60: C59, C58, and C57. The C59_5-8, C58_5-5-7, and C57_4-5-9 clusters were calculated to be the most stable isomers of the C59, C58, and C57 clusters, respectively. There are obvious relationships between structure and stability of the defect fullerene clusters. First, an unsaturated carbon atom favors being located at a 6-membered ring rather than a 5-membered ring. Second, the most stable isomers prefer to have newly formed 5-membered rings, rather than newly formed 4-membered rings.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- August 2004
- DOI:
- 10.1063/1.1771637
- Bibcode:
- 2004JChPh.121.3941L
- Keywords:
-
- 36.40.Mr;
- 31.15.Ew;
- Spectroscopy and geometrical structure of clusters;
- Density-functional theory