Unusually stable helical coil allotrope of phosphorus

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.

arXiv commentThe paper has been accepted by Nano. Lett. (2016)

References in corpus (4)

• Phosphorene: A New 2D Material with High Carrier Mobility
• Semiconducting layered blue phosphorus: A computational study
• The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
• Continuum approach for long-wavelength acoustic phonons in quasi-2D structures

Cited by in corpus (3)

• Changing the Phosphorus Allotrope from a Square Columnar Structure to a Planar Zigzag Nanoribbon by Increasing the Diameter of Carbon Nanotube Nanoreactors
• New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity
• Ferroelectricity induced by the absorption of water molecules on double helix SnIP