Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes |
| |
| Authors: | Martin Hart Dr Edward R White Dr Ji Chen Dr Catriona M McGilvery Prof Chris J Pickard Prof Angelos Michaelides Prof Andrea Sella Prof Milo S P Shaffer Dr Christoph G Salzmann |
| |
| Institution: | 1. Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ UK;2. Department of Chemistry, Imperial College London, Imperial College Road, London, SW7 2AZ UK;3. Thomas Young Centre, Department of Physics and Astronomy, and London Centre for Nanotechnology, University College London, Gower Street, London, WC1E 6BT UK;4. Department of Materials, Imperial College London, Prince Consort Road, London, SW7 2AZ UK;5. Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge, CB3 0FS UK |
| |
| Abstract: | Elemental phosphorus displays an impressive number of allotropes with highly diverse chemical and physical properties. White phosphorus has now been filled into single-wall carbon nanotubes (SWCNTs) from the liquid and thereby stabilized against the highly exothermic reaction with atmospheric oxygen. The encapsulated tetraphosphorus molecules were visualized with transmission electron microscopy, but found to convert readily into chain structures inside the SWCNT “nanoreactors”. The energies of the possible chain structures were determined computationally, highlighting a delicate balance between the extent of polymerization and the SWCNT diameter. Experimentally, a single-stranded zig-zag chain of phosphorus atoms was observed, which is the lowest energy structure at small confinement diameters. These one-dimensional chains provide a glimpse into the very first steps of the transformation from white to red phosphorus. |
| |
| Keywords: | allotropy density functional calculations nanotubes phosphorus polymerization |
|
|
