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5. Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth

Author

Susi, Toma, Lanzani, Giorgio, Nasibulin, Albert G., Ayala, Paola, Jiang, Tao, Bligaard, Thomas, Laasonen, Kari, Kauppinen, Esko I., Susi, Toma, Lanzani, Giorgio, Nasibulin, Albert G., Ayala, Paola, Jiang, Tao, Bligaard, Thomas, Laasonen, Kari, and Kauppinen, Esko I.

Abstract

We have studied the mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth illustrated for the case of a floating catalyst chemical vapor deposition system, which uses carbon monoxide (CO) and ammonia (NH3) as precursors and iron as a catalyst. We performed first-principles electronic-structure calculations, fully incorporating the effects of spin polarization and magnetic moments, to investigate the bonding and chemistry of CO, NH3, and their fragments on a model Fe 55 icosahedral cluster. A possible dissociation path for NH3 to atomic nitrogen and hydrogen was identified, with a reaction barrier consistent with an experimentally determined value we measured by tandem infrared and mass spectrometry. Both C-C and C-N bond formation reactions were found to be barrierless and exothermic, while a parasitic reaction of HCN formation had a barrier of over 1 eV. © the Owner Societies.

Published
2011

6. Nitrogen-Doped Single-Walled Carbon Nanotube Thin Films Exhibiting Anomalous Sheet Resistances

Author

Susi, Toma, primary, Kaskela, Antti, additional, Zhu, Zhen, additional, Ayala, Paola, additional, Arenal, Raul, additional, Tian, Ying, additional, Laiho, Patrik, additional, Mali, Juha, additional, Nasibulin, Albert G., additional, Jiang, Hua, additional, Lanzani, Giorgio, additional, Stephan, Odile, additional, Laasonen, Kari, additional, Pichler, Thomas, additional, Loiseau, Annick, additional, and Kauppinen, Esko I., additional

Published
2011
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