Web Release Date: April 7,
Nitrogen Violation of the Isolated Pentagon Rule
LPS, CNRS UMR8502, Batîment 510, Université Paris Sud, 91405 Orsay, France, and Institut des Matériaux Jean Rouxel, CNRS-Université de Nantes, UMR6502, 2 rue de la Houssinière, B.P. 32229, 44322 Nantes, France
Received July 22, 2005
Revised March 23, 2006
Abstract:
We examine a range of fullerene isomers with and without the presence of nitrogen using density-functional-based calculations. We show that nitrogen stabilizes those with neighboring pentagons, allowing sp2 bonded carbon networks to overcome the conventional rule that paired pentagons are not allowed through energetic constraints. This implies a new family of azafullerenes containing nitrogen-stabilized pentagon pairs, many of which will be considerably smaller than C60. We discuss the relevance for nitrogen-doped nanotube structures and the topological importance for nanotube distortion and closure.
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