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American Chemical Society, Nano Letters, 12(16), p. 7865-7869, 2016

DOI: 10.1021/acs.nanolett.6b04128

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Unusually stable helical coil allotrope of phosphorus

Journal article published in 2016 by Dan Liu, Jie Guan, Jingwei Jiang ORCID, David Tomanek
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We have identified an unusually stable helical coil allotrope of phosphorus. Our ab initio Density Functional Theory calculations indicate that the uncoiled, isolated straight 1D chain is equally stable as a monolayer of black phosphorus dubbed phosphorene. The coiling tendency and the attraction between adjacent coil segments add an extra stabilization energy of about 12 meV/atom to the coil allotrope, similar in value to the approximately 16 meV/atom inter-layer attraction in bulk black phosphorus. Thus, the helical coil structure is essentially as stable as black phosphorus, the most stable phosphorus allotrope known to date. With an optimum radius of 2.4 nm, the helical coil of phosphorus may fit well and even form inside wide carbon nanotubes. ; Comment: The paper has been accepted by Nano. Lett. (2016)