Rules for BN-Substitution in BCN-Fullerenes. Separation of BN and C Domains

Authors

Tapas Kar, Utah State UniversityFollow
Jayasree Pattanayak, Utah State University
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry A

Publication Date

2003

Publisher

American Chemical Society

Volume

107

Abstract

Atomic arrangements, substitution patterns, and properties of BN-doped C₆₀ fullerene have been investigated using semiempirical MNDO and density functional theory (B3LYP/3-21G). The BN units prefer to stay together following “hexagon−hexagon junction”, “N-site attachment”, “hexagon filling” and “continuity” rules; this characteristic of atomic arrangement is independent of the compositions of BCN fullerenes. Charge redistributions after each BN substitution seem to play a guiding role for selecting the next carbon pair to be replaced by BN. The incoming BN group seeks the most highly charged carbon pairs. Up to twenty carbon pairs of C₆₀ may be replaced by heteroatoms. The band gap (HOMO−LUMO gap) strongly depends on the number of BN units and their filling patterns. BN-substitution increases the electron donation capacity of fullerene.

Comments

Originally published by the American Chemical Society. Publisher's PDF and HTML fulltext available through remote link.

Recommended Citation

Rules for BN-Substitution in BCN-Fullerenes. Separation of BN and C Domains T. Kar, J. Pattanayak, S. Scheiner J. Phys. Chem. A 2003 107(41): 8630-8637