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  Theoretical Studies on Giant Fullerenes and on Endohedral Fullerene Complexes

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.

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 Creators:
Bakowies, Dirk1, Author
Bühl, Michael1, Author              
Patchkovskii, Serguei1, Author
Thiel, Walter1, Author              
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 1996
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: -
 Degree: -

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Title: Proceedings of the Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, Vol. 3
Source Genre: Proceedings
 Creator(s):
Kadish, Karl M.1, Editor
Ruoff, Rodney S.2, Editor
Affiliations:
1 University of Houston, Houston, Texas, ou_persistent22            
2 Washington University, St. Louis, Missouri, ou_persistent22            
Publ. Info: Pennington, NJ : The Electrochemical Society, Inc.
Pages: - Volume / Issue: 3 Sequence Number: - Start / End Page: - Identifier: -