(SI) The Energetics of Inorganic Nanotubes.

Mark Wilson (1) , Clare Bishop (2)

1 Physical and Theoretical Chemistry
2 Chemistry

The energetics of inorganic nanotubes (INTs) are investigated using both atomistic and continuum models. A relative ly simple (Tersoff-II) potential model is used to study the energetics of carbon nanotube (C-NT) formation for use as a well-understood reference system. INTs formed by folding sections of MX stoichiometry constructed from both pe rcolating hexagonal and square-net sheets are modelled. The C-NTs and hexagonal INTs are found to display folding energetics essentiall y consistent with a continuum elastic model. The square net INTs are found to display folding energetics which are strongly dependent upon the direction along which the originating sheet is folded (and hence on the morphology of the formed INT). The difference in energies as a function of INT morphology is exemplified by reference to the high symmetry cases [the $(n,0)_{sq}$ and $(n,n)_{sq}$ INTs] which are discussed in terms of the detailed atomistic interactions.

Mots clés: Physical Sciences

Mark Wilson, Clare Bishop. (SI) The Energetics of Inorganic Nanotubes.. Molecular Physics, 2008, 106 (12-13), pp.1665-1674. ⟨10.1080/00268970802304593⟩. ⟨hal-00513220⟩