One-dimensional carbon chains encapsulated in hollandite

Abstract

Abstract One-dimensional carbon chains are highly reactive allotropes that are stabilized inside the protective environment of carbon nanotubes. Here we show that carbon chains can be encapsulated in metal oxides containing open structural channels, exemplified by hollandite α-MnO 2 . The α-MnO 2 channels stabilize cumulene chains due to their structural commensurability, whereas the triple bonds in polyyne chains exhibit excessive steric repulsion to the oxide ions bordering the channel. Cumulene exhibits an interaction energy of only 0.065 eV per carbon atom, obtained by first-principles calculations, which is significantly more favorable than for encapsulation in a similarly sized carbon nanotube. Encapsulation of carbon chains is associated with lateral expansion of the α-MnO 2 channel and polarization of the manganese and oxygen charge densities adjacent to the chains. Accordingly, the interaction energy is governed by a balance between van der Waals attraction and steric repulsion between the materials.