Boron−Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x (x = 1−7)
Document Type
Article
Journal/Book Title
Journal of Physical Chemistry A
Publication Date
2001
Publisher
American Chemical Society
Volume
105
Issue
36
First Page
8376
Last Page
8384
Abstract
Semiempirical AM1 and MNDO and density functional theory (B3LYP/3-21G and 6-31G*) are used to examine the relative stability of various isomers of successive BN substituted fullerenes C60-2x(BN)x, where x=1−7. It is found that stability is enhanced by keeping BN units and BN filled hexagons adjacent to one another. Successive BN substitution prefers N site attachment to the existing BN chain. The localization of MOs shows that lone-pairs of nitrogen atoms reside “inside” the cage, which may be the reason for outward displacement of N atoms. Geometric parameters and charge distribution of the carbon region of hybrid fullerenes are not much perturbed by BN substitution. Band gap (HOMO−LUMO gap), ionization potential, and electron affinities strongly depend on the number of BN units and filling of the hexagons. Partially BN filled hexagons or unsaturated BN fullerenes have a stronger effect than completely filled hexagons on perturbing these properties.
Recommended Citation
Boron−Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x (x = 1−7) Jayasree Pattanayak,, Tapas Kar, and, Steve Scheiner. The Journal of Physical Chemistry A 2001 105 (36), 8376-8384.
Comments
Originally published by American Chemical Society in the Journal of Physical Chemistry.
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