One-dimensional arsenic allotropes: Polymerization of yellow arsenic inside single-wall carbon nanotubes

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Title: One-dimensional arsenic allotropes: Polymerization of yellow arsenic inside single-wall carbon nanotubes
Authors: Hart, M
Chen, J
Michaelides, A
Sella, A
Shaffer, MSP
Salzmann, CG
Item Type: Journal Article
Abstract: The pnictogen nanomaterials, including phosphorene and arsenene, display remarkable electronic and chemical properties. Yet, the structural diversity of these main group elements is still poorly explored. Here we fill single‐wall carbon nanotubes with elemental arsenic from the vapor phase. Using electron microscopy, we find chains of highly reactive As4 molecules as well as two new one‐dimensional allotropes of arsenic: a single‐stranded zig‐zag chain and a double‐stranded zig‐zag ladder. These linear structures are important intermediates between the gas‐phase clusters of arsenic and the extended sheets of arsenene. Raman spectroscopy indicates weak electronic interaction between the arsenic and the nanotubes which implies that the formation of the new allotropes is driven primarily by the geometry of the confinement. The relative stabilities of the new arsenic structures are estimated computationally. Band‐gap calculations predict that the insulating As4 chains become semiconducting, once converted to the zig‐zag ladder, and form a fully metallic allotrope of arsenic as the zig‐zag chain.
Issue Date: 3-Sep-2018
Date of Acceptance: 5-Jul-2018
ISSN: 0570-0833
Publisher: Wiley‐VCH Verlag
Start Page: 11649
End Page: 11653
Journal / Book Title: Angewandte Chemie - International Edition
Volume: 57
Issue: 36
Copyright Statement: © 2018 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim. This is the accepted version of the following article: M. Hart, J. Chen, A. Michaelides, A. Sella, M. S. P. Shaffer, C. G. Salzmann, Angew. Chem. Int. Ed. 2018, 57, 11649., which has been published in final form at
Keywords: Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
density functional calculations
03 Chemical Sciences
Organic Chemistry
Publication Status: Published
Open Access location:
Online Publication Date: 2018-07-19
Appears in Collections:Chemistry

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