Encapsulation and polymerization of white phosphorus inside single-wall carbon nanotubes

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Title: Encapsulation and polymerization of white phosphorus inside single-wall carbon nanotubes
Authors: Hart, M
White, ER
Chen, J
McGilvery, CM
Pickard, CJ
Michaelides, A
Sella, A
Shaffer, MSP
Salzmann, CG
Item Type: Journal Article
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.
Issue Date: 12-Jun-2017
Date of Acceptance: 18-May-2017
URI: http://hdl.handle.net/10044/1/51317
DOI: https://dx.doi.org/10.1002/anie.201703585
ISSN: 1521-3757
Publisher: Wiley
Start Page: 8144
End Page: 8148
Journal / Book Title: Angewandte Chemie International Edition
Volume: 56
Issue: 28
Copyright Statement: © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. This is the accepted version of the following article, which has been published in final form at http://onlinelibrary.wiley.com/doi/10.1002/anie.201703585/abstract
Keywords: Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
allotropy
density functional calculations
nanotubes
phosphorus
polymerization
BLACK PHOSPHORUS
RED PHOSPHORUS
CHAINS
P-4
NANOREACTORS
MOLECULES
PRESSURE
ENERGY
ROUTE
PHASE
allotropy
density functional calculations
nanotubes
phosphorus
polymerization
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
allotropy
density functional calculations
nanotubes
phosphorus
polymerization
BLACK PHOSPHORUS
RED PHOSPHORUS
CHAINS
P-4
NANOREACTORS
MOLECULES
PRESSURE
ENERGY
ROUTE
PHASE
03 Chemical Sciences
Organic Chemistry
Publication Status: Published
Appears in Collections:Materials
Chemistry
Faculty of Natural Sciences



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