Azafullerenes are newly discovered fullerene molecules in which one atom in the carbon shell of Buckminsterfullerene is replaced by a nitrogen atom. We present here the first and exhaustive characterization of their structure and chemistry made with density-functional-based calculations and a number of experimental data. In particular, the closed-shell systems (C59N)2 and C59HN are considered for which electronic, structural, and vibrational properties and energetics are discussed and compared with those of C60 and of (C60**-)2. The results provide a full understanding of what ``new and special'' effects are brought about by nitrogen sustitution.
By: Wanda Andreoni, Alessandro Curioni, Karoly Holczer (UC - Los Angeles), Kosmas Prassides (Univ. of Sussex, UK), Majid Keshavarz-K (UC - Santa Barbara), Jan-Cornelis Hummelen (UC - Santa Barbara) and Fred Wudl (UC - Santa Barbara)
Published in: American Chemical Society. Journal, volume 118, (no 45), pages 11335-6 in 1996
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