Oxygen adsorption on graphite and nanotubes

We study the binding of molecular oxygen to a graphene sheet and to a (8,0) single walled carbon nanotube, by means of spin-unrestricted density-functional calculations. We find that triplet oxygen retains its spin-polarized state when interacting with graphene or the nanotube. This leads to the for...

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Veröffentlicht in:	The Journal of chemical physics 2003-01, Vol.118 (3), p.1003-1006
Hauptverfasser:	Giannozzi, P., Car, R., Scoles, G.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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