Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes: impact on optical properties

Reza J. Kashtiban; Maria G. Burdanova; Andrij Vasylenko; Jamie Wynn; Paulo V.C. Medeiros; Quentin Ramasse; Andrew J. Morris; David Quigley; James Lloyd-Hughes; Jeremy Sloan

doi:10.1021/acsnano.1c03705

Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes: impact on optical properties

Reza J. Kashtiban^*, Maria G. Burdanova, Andrij Vasylenko, Jamie Wynn, Paulo V.C. Medeiros, Quentin Ramasse, Andrew J. Morris, David Quigley, James Lloyd-Hughes, Jeremy Sloan

^*Corresponding author for this work

Metallurgy and Materials

Research output: Contribution to journal › Article › peer-review

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Abstract

One-dimensional (1D) atomic chains of CsI were previously reported in double-walled carbon nanotubes with ∼0.8 nm inner diameter. Here, we demonstrate that, while 1D CsI chains form within narrow ∼0.73 nm diameter single-walled carbon nanotubes (SWCNTs), wider SWCNT tubules (∼0.8-1.1 nm) promote the formation of helical chains of CsI 2 × 1 atoms in cross-section. These CsI helices create complementary oval distortions in encapsulating SWCNTs with highly strained helices formed from strained Cs₂I₂ parallelogram units in narrow tubes to lower strain Cs₂I₂ units in wider tubes. The observed structural changes and charge distribution were analyzed by density-functional theory and Bader analysis. CsI chains also produce conformation-selective changes to the electronic structure and optical properties of the encapsulating tubules. The observed defects are an interesting variation from defects commonly observed in alkali halides as these are normally associated with the Schottky and Frenkel type. The energetics of CsI 2 × 1 helix formation in SWCNTs suggests how these could be controllably formed.

Original language	English
Pages (from-to)	13389-13398
Number of pages	10
Journal	ACS Nano
Volume	15
Issue number	8
Early online date	9 Aug 2021
DOIs	https://doi.org/10.1021/acsnano.1c03705
Publication status	Published - 24 Aug 2021

Bibliographical note

Funding Information:
We are indebted to the EPSRC (UK) for support under Grant Nos. EP/N010825/1, EP/M011925/1, EP/M010643/1, and EP/R019428/1. M.G.B. thanks the Russian Government for financial support (Global Education program). We are also indebted to E. Hu for useful discussions regarding Raman and PL spectroscopy.

Keywords

atomic chains
carbon nanotubes
density functional theory Raman spectroscopy
electron microscopy
photoluminescence

ASJC Scopus subject areas

Materials Science(all)
Engineering(all)
Physics and Astronomy(all)

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Kashtiban, R. J., Burdanova, M. G., Vasylenko, A., Wynn, J., Medeiros, P. V. C., Ramasse, Q., Morris, A. J., Quigley, D., Lloyd-Hughes, J., & Sloan, J. (2021). Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes: impact on optical properties. ACS Nano, 15(8), 13389-13398. Advance online publication. https://doi.org/10.1021/acsnano.1c03705

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title = "Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes: impact on optical properties",

abstract = "One-dimensional (1D) atomic chains of CsI were previously reported in double-walled carbon nanotubes with ∼0.8 nm inner diameter. Here, we demonstrate that, while 1D CsI chains form within narrow ∼0.73 nm diameter single-walled carbon nanotubes (SWCNTs), wider SWCNT tubules (∼0.8-1.1 nm) promote the formation of helical chains of CsI 2 × 1 atoms in cross-section. These CsI helices create complementary oval distortions in encapsulating SWCNTs with highly strained helices formed from strained Cs2I2 parallelogram units in narrow tubes to lower strain Cs2I2 units in wider tubes. The observed structural changes and charge distribution were analyzed by density-functional theory and Bader analysis. CsI chains also produce conformation-selective changes to the electronic structure and optical properties of the encapsulating tubules. The observed defects are an interesting variation from defects commonly observed in alkali halides as these are normally associated with the Schottky and Frenkel type. The energetics of CsI 2 × 1 helix formation in SWCNTs suggests how these could be controllably formed. ",

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author = "Kashtiban, {Reza J.} and Burdanova, {Maria G.} and Andrij Vasylenko and Jamie Wynn and Medeiros, {Paulo V.C.} and Quentin Ramasse and Morris, {Andrew J.} and David Quigley and James Lloyd-Hughes and Jeremy Sloan",

note = "Funding Information: We are indebted to the EPSRC (UK) for support under Grant Nos. EP/N010825/1, EP/M011925/1, EP/M010643/1, and EP/R019428/1. M.G.B. thanks the Russian Government for financial support (Global Education program). We are also indebted to E. Hu for useful discussions regarding Raman and PL spectroscopy.",

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AU - Kashtiban, Reza J.

AU - Burdanova, Maria G.

AU - Vasylenko, Andrij

AU - Wynn, Jamie

AU - Medeiros, Paulo V.C.

AU - Ramasse, Quentin

AU - Morris, Andrew J.

AU - Quigley, David

AU - Lloyd-Hughes, James

AU - Sloan, Jeremy

N1 - Funding Information: We are indebted to the EPSRC (UK) for support under Grant Nos. EP/N010825/1, EP/M011925/1, EP/M010643/1, and EP/R019428/1. M.G.B. thanks the Russian Government for financial support (Global Education program). We are also indebted to E. Hu for useful discussions regarding Raman and PL spectroscopy.

PY - 2021/8/24

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N2 - One-dimensional (1D) atomic chains of CsI were previously reported in double-walled carbon nanotubes with ∼0.8 nm inner diameter. Here, we demonstrate that, while 1D CsI chains form within narrow ∼0.73 nm diameter single-walled carbon nanotubes (SWCNTs), wider SWCNT tubules (∼0.8-1.1 nm) promote the formation of helical chains of CsI 2 × 1 atoms in cross-section. These CsI helices create complementary oval distortions in encapsulating SWCNTs with highly strained helices formed from strained Cs2I2 parallelogram units in narrow tubes to lower strain Cs2I2 units in wider tubes. The observed structural changes and charge distribution were analyzed by density-functional theory and Bader analysis. CsI chains also produce conformation-selective changes to the electronic structure and optical properties of the encapsulating tubules. The observed defects are an interesting variation from defects commonly observed in alkali halides as these are normally associated with the Schottky and Frenkel type. The energetics of CsI 2 × 1 helix formation in SWCNTs suggests how these could be controllably formed.

AB - One-dimensional (1D) atomic chains of CsI were previously reported in double-walled carbon nanotubes with ∼0.8 nm inner diameter. Here, we demonstrate that, while 1D CsI chains form within narrow ∼0.73 nm diameter single-walled carbon nanotubes (SWCNTs), wider SWCNT tubules (∼0.8-1.1 nm) promote the formation of helical chains of CsI 2 × 1 atoms in cross-section. These CsI helices create complementary oval distortions in encapsulating SWCNTs with highly strained helices formed from strained Cs2I2 parallelogram units in narrow tubes to lower strain Cs2I2 units in wider tubes. The observed structural changes and charge distribution were analyzed by density-functional theory and Bader analysis. CsI chains also produce conformation-selective changes to the electronic structure and optical properties of the encapsulating tubules. The observed defects are an interesting variation from defects commonly observed in alkali halides as these are normally associated with the Schottky and Frenkel type. The energetics of CsI 2 × 1 helix formation in SWCNTs suggests how these could be controllably formed.

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KW - carbon nanotubes

KW - density functional theory Raman spectroscopy

KW - electron microscopy

KW - photoluminescence

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JO - ACS Nano

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ER -

Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes: impact on optical properties

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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