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Title: Electronic structures of fullerene derivatives and endohedral complexes

Abstract

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.

Authors:
 [1]
  1. AT&T Bell Laboratories, Murray Hill, NJ (United States)
Publication Date:
OSTI Identifier:
141437
Report Number(s):
CONF-930304-
TRN: 93:003688-1114
Resource Type:
Conference
Resource Relation:
Conference: 205. American Chemical Society national meeting, Denver, CO (United States), 28 Mar - 2 Apr 1993; Other Information: PBD: 1993; Related Information: Is Part Of 205th ACS national meeting; PB: 1951 p.
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; 40 CHEMISTRY; FULLERENES; ELECTRONIC STRUCTURE; DERIVATIZATION; CHEMICAL PROPERTIES; HARTREE-FOCK METHOD

Citation Formats

Raghavachari, K. Electronic structures of fullerene derivatives and endohedral complexes. United States: N. p., 1993. Web.
Raghavachari, K. Electronic structures of fullerene derivatives and endohedral complexes. United States.
Raghavachari, K. Fri . "Electronic structures of fullerene derivatives and endohedral complexes". United States.
@article{osti_141437,
title = {Electronic structures of fullerene derivatives and endohedral complexes},
author = {Raghavachari, K},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1993},
month = {12}
}

Conference:
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