Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577415 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
We study the energetics of acetylene (C2H2) molecules inside a carbon nanotube (CNT) using the ab initio pseudopotential method. The encapsulation energy of a single C2H2 molecule into the nanotube and the formation energy of (C2H2)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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Gunn Kim, Yeonju Kim, Jisoon Ihm,