Abstract Submitted to the ; NANOTUBE'05 Conference:

We have used the Grand-Canonical Monte-Carlo technique (GCMC) to simulate the vapor deposition of carbon in the porosity of various zeolitic nanopores (silicalite, AlPO4-5, faujasite). The carbon-carbon interactions is described within a Tigh-Binding formalism (TB) and the carbon-matrix interactions are assumed to be physisorption. Depending on the pore size and topology, various carbon structures can be obtained. For instance, we show that narrowest single wall nanotube can be synthetized in the cylindrical channel of AlPO4-5 zeolite (pore diamater 7 A) in agreement with the experimental work of Tang (Nature 2002). We further show that this ultra small nanotube is defective but stable after template removal. We also demonstrate that a zeolite such as silicalite with smaller pores (pore diameter 5 A) does not allow obtaining nanotubes but a mesh of intercrossing carbon chains. The pore topology of faujasite zeolite (made of tetrahedrally coordinated spherical cavities) allows making a highly porous ordered carbon material that was subsequently tested for H2 storage along with other perfect nanostructures (graphene layers, nanotube bundles ...) for comparison.

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