Encapsulation and polymerization of acetylene molecules inside a carbon nanotube

Abstract

We study the energetics of acetylene (${\mathrm{C}}_2{\mathrm{H}}_2$) molecules inside a carbon nanotube (CNT) using the {\it ab initio} pseudopotential method. The encapsulation energy of a single ${\mathrm{C}}_2{\mathrm{H}}_2$ molecule into the nanotube and the formation energy of ${({\mathrm{C}}_2{\mathrm{H}}_2)}_n$@CNT are calculated. We investigate whether a polyacetylene chain can be produced by fusion of the close-packed acetylene molecules inside the CNT and find that there is practically no activation barrier to polymerization. We propose to employ this method to obtain straight, perfectly isolated, and single-stranded polyacetylene chains encapsulated inside CNTs, which may be used for molecular electronic devices.

4 pages, 2 figures

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