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Theoretical Studies on Giant Fullerenes and on Endohedral Fullerene Complexes

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Bakowies, D., Bühl, M., Patchkovskii, S., & Thiel, W. (1996). Theoretical Studies on Giant Fullerenes and on Endohedral Fullerene Complexes. In K. M. Kadish, & R. S. Ruoff (Eds.), Proceedings of the Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, Vol. 3. Pennington, NJ: The Electrochemical Society, Inc.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0027-F3EF-8
Ab initio SCF, density functional, and semiempirical methods have been used to study selected topics from fullerene chemistry. These include the structural preferences and the stabilities of large icosahedral fullerenes (C180, C240, C540, C960), the mechansim of incorporating helium into C60 to from the endohedral complex He@C60, and the NMR chemical shifts of 3He in endohedral complexes involving fullerenes of differnet sized as well as C60H36. Our computational results are discussed in relation to other theoretical and experimental work.