Electronic structures of fullerene derivatives and endohedral complexes
Conference
·
OSTI ID:141437
- AT&T Bell Laboratories, Murray Hill, NJ (United States)
Chemical modifications of fullerenes have resulted in the formation of a variety of functionalized fullerenes. In this work, the authors investigate the structures and properties of fullerene derivatives by means of semiempirical, ab initio Hartree-Fock, and density functional studies. Covalently bonded fullerene derivatives such as C{sub 60}O, C{sub 70}O, C{sub 60}CH{sub 2}, C{sub 60}, C(CH{sub 3}){sub 2}, C{sub 60}C(C{sub 6}H{sub 5}){sub 2}, etc. are considered in detail. The bonding in the derivatized fullerenes is compared to that in C{sub 60}. Spectroscopic properties and chemical reactivities of the derivatives are discussed. Endohedral complexes derived from the fullerenes C{sub 60}-C{sub 84} are also investigated. The electronic structures of the fullerenes which lead to stable endohedral complexes are analyzed.
- OSTI ID:
- 141437
- Report Number(s):
- CONF-930304--
- Country of Publication:
- United States
- Language:
- English
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