On the structures, stabilities and fragmentation patterns of carbon clusters including Buckminsterfullerene

✍ Scribed by Juan J. Novoa; Whangbo Myung-Hwan; Jack M. Williams

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 587 KB
• Volume: 198-200
• Category: Article
• ISSN: 0020-1693
• DOI: 10.1016/s0020-1693(00)92353-3

✦ Synopsis

The heats of formation and optimum structures of various neutral C,, clusters (n< -60) and linear C,' cations (rz < 40) were determined by quantum chemical calculations. Buckminsterfullerene is thermodynamically more stable than the next stable form of C,, by about 600 kcal/mol. C, and C, fullerenes belong to a series of fullerenes C,,,,, (m>2) that are derived from C,, cylinders and C&, capping units. In the fragmentation of C, and C,' clusters, the preference for the C, or C, loss is predicted to depend upon whether the clusters have structures with mainly two-or three-coordinate carbon atoms.