title: Stability of small carbon-nitride heterofullerenes.
abstract: Carbon nitride nanostructures have been produced by the arc-discharge technique and analyzed by mass spectrometry. A series of structured peaks in the region of masses from 480 up to 600 suggests the existence of heterofullerenes C(n-x)Nx(40 < or = n < or = 50). The structure and stability of these small fullerenes were theoretically investigated by quantum chemical calculations. The obtained heats of formation indicate that C(n) molecules stabilize upon nitrogen substitution. Two C(n-x)Nx cages are quite stable, with heats of formation per atom approaching that of C60. These molecules could be the seeds of onion-like structures seen in CN materials [Phys. Rev. Lett. 87, 225503 (2001)]].
authors.affiliation: Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin-13083-970, Campinas-SP, Brazil.
authors.forename: D
authors.initials: D
authors.lastname: Schultz
authors.forename: R
authors.initials: R
authors.lastname: Droppa
authors.forename: F
authors.initials: F
authors.lastname: Alvarez
authors.forename: M C
authors.initials: MC
authors.lastname: dos Santos