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

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Kashtiban, Reza J., Burdanova, Maria G., Vasylenko, Andrij, Wynn, Jamie, Medeiros, Paulo V. C., Ramasse, Quentin, Morris, Andrew J., Quigley, David, Lloyd-Hughes, James and Sloan, Jeremy (2021) Data for Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes : impact on optical properties. [Dataset]

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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.

Item Type:

Dataset

Subjects:

Q Science > QC Physics
Q Science > QD Chemistry
T Technology > TA Engineering (General). Civil engineering (General)
T Technology > TP Chemical technology

Divisions:

Faculty of Science > Physics

Type of Data:

Experimental Data

Library of Congress Subject Headings (LCSH):

Atoms, Carbon nanotubes, Electron microscopy, Density functionals, Raman spectroscopy, Photoluminescence

Publisher:

Physics, University of Warwick

Official Date:

29 July 2021

Dates:

Date	Event
29 July 2021	Created
29 July 2021	Available
29 July 2021	Published

Collection date:

Date from	Date to
January 2019	December 2020

Status:

Not Peer Reviewed

Publication Status:

Published

Media of Output:

HRTEM images ; .pdb ; HAADF images ; Spectrum Images ; EELS spectra ;Structure models ;

Access rights to Published version:

Open Access

University of Warwick

Description:

The files in folder 1 are HRTEM images, Image Simulations and Structure models used to produce Figures 1a-h. The images are are best visualised using the free offline version of Gatan Microscopy Suite 3 (i.e. GMS3) incorporating the EELS/EFTEM Suite (i.e. useful for Figure 3). This is free to download at https://www.gatan.com/enabling-researcher-access-gms-3-during-covid-19-lab-closures
(accessed 28-7-21).
Structures (in protein database *.pdb format) can be visualised using freeware or open source utilities such as Molmil (http://gjbekker.github.io/molmil/) or Rasmol (http://www.openrasmol.org)

The files in folder 2 are HRTEM images, Image Simulations, Struture models and HAADF images used to produce Figures 2a-g. The images are are best visualised using the free offline version of Gatan Microscopy Suite 3 (i.e. GMS3) incorporating the EELS/EFTEM Suite (i.e. useful for Figure 3). This is free to download at https://www.gatan.com/enabling-researcher-access-gms-3-during-covid-19-lab-closures
(accessed 28-7-21).
Structures (in protein database *.pdb format) can be visualised using freeware or open source utilities such as Molmil (http://gjbekker.github.io/molmil/) or Rasmol (http://www.openrasmol.org)

The files in folder 3 are the raw HAADF images, Spectrum Images and EELS spectra used to produce Figures 3a-i. Note that, due to the cumbersome and specialised nature of the data, these are best visualised using the free offline version of Gatan Microscopy Suite 3 (i.e. GMS3) incorporating the EELS/EFTEM Suite. This is free to download at https://www.gatan.com/enabling-researcher-access-gms-3-during-covid-19-lab-closures
(accessed 28-7-21).
Structures (in protein database *.pdb format) can be visualised using freeware or open source utilities such as Molmil (http://gjbekker.github.io/molmil/) or Rasmol (http://www.openrasmol.org)

The files in folder 4 were used in the production of Figs. 4a-c and include The calculated Energy/Ion Pair with Helical Pitch (Fig. 4a folder); Model structures for 1D, 2X1 and 2X2 CsI@CNTs of various diameters and the calculated formation enthalpies for these structures (Fig. 4b folder); Calculated charges for these and 1D_I@CNT structures (Fig. 4c folder).

The files in folder 5 are HRTEM images, Structure models and HAADF images used to produce Figures 5a-g. The images are are best visualised using the free offline version of Gatan Microscopy Suite 3 (i.e. GMS3) incorporating the EELS/EFTEM Suite (i.e. useful for Figure 3). This is free to download at https://www.gatan.com/enabling-researcher-access-gms-3-during-covid-19-lab-closures
(accessed 28-7-21).
Structures (in protein database *.pdb format) can be visualised using freeware or open source utilities such as Molmil (http://gjbekker.github.io/molmil/) or Rasmol (http://www.openrasmol.org)

The files in folder 6 contain the raw spectroscopy data used to produce Figures 6a-d and include the Raman Data (Fig6a folder), the optical absorption spectra (Fig6b folder) and also the Photoluminescence (i.e. PL) data (Fig6c-d folder). Note that Fig6c was produced by taking sections through the PL data at 650 nm (top) and 575 nm (bottom) respectively (i.e. see dotted lines on Figure 6d, main manuscript)

RIOXX Funder/Project Grant:

Project/Grant ID	RIOXX Funder Name	Funder ID
EP/R019428/1	[EPSRC] Engineering and Physical Sciences Research Council	http://dx.doi.org/10.13039/501100000266
EP/N010825/1	[EPSRC] Engineering and Physical Sciences Research Council	http://dx.doi.org/10.13039/501100000266
EP/M011925/1	[EPSRC] Engineering and Physical Sciences Research Council	http://dx.doi.org/10.13039/501100000266
EP/M010643/1	[EPSRC] Engineering and Physical Sciences Research Council	http://dx.doi.org/10.13039/501100000266
Global Education Program	Ministry of Education and Science of the Russian Federation	http://dx.doi.org/10.13039/501100003443