Mo-PS5-Ch17
Log Number: P105
Abstract Submitted to the NT'02-Logo NANOTUBE'02 Workshop:

Boron and Nitrogen Rich BCN Fullerenes: A. Theoretical Study

Tapas Kar*, Jayasree Pattanayak and Steve Scheiner

Department of Chemistry & Biochemistry,Utah State University,Logan, UT 84322-0300
Contact e-mail: tapaskar@cc.usu.edu

Boron- and nitrogen-rich BN-fullerenes, namely, C58BN, C56 (BN)2 and C54(BN) 3 have been studied using semiempirical (MNDO) and density functional (B3LYP) methods. One to six carbon atoms of 1-BN (C58BN) , 2-BN (C56(BN)2) and 3-BN (C54(BN)3)-fullerenes are successively replaced by B or N atom(s). Besides their atomic arrangements and nature of bonding, band gaps and redox characteristics of the resulting hybrid fullerenes are determined and discussed.

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Last modification: Monday, 03-Apr-2006 14:17:44 EDT