Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

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Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

Chrysotile single-layered nanotubes, obtained by wrapping the Mg3Si2O5OH4 lizardite monolayeralong the n,-n hexagonal lattice vector, are simulated at the ab initio level by using an all electron6-31G basis set and the B3LYP functional for n varying from 14 to 24 the nanotube radius Rreferred to the...

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Bibliographic Details
Main Authors:	D’Arco, P., Noel, Y., Demichelis, Raffaella, Dovesi, R.
Format:	Journal Article
Published:	American Institute of Physics 2009
Online Access:	http://hdl.handle.net/20.500.11937/42530

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