Computer simulation of AgI|Si3O6 complex nanocomposites in single-wall carbon nanotubes

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Abstract

The method of molecular dynamics has been used to simulate heteronanostructures formed when silver iodide and silicon oxide nanoparticles are filling single-walled carbon nanotubes of the “armchair” type (12,12). The results of computer modeling show that stable nanostructured “internal nanocomposites” with AgI inclusions and silicon oxide clusters of various configurations can be formed in such tubes. Si3O6 clusters of linear and planar types have varying degrees of influence on the mobility of silver ions in the studied complex heteronanostructures of AgI|Si3O6@SWCNT.

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About the authors

А. V. Petrov

St.-Petersburg State University

Author for correspondence.
Email: a.petrov@spbu.ru

Институт химии

Russian Federation, St-Petersburg

I. V. Murin

St.-Petersburg State University

Email: a.petrov@spbu.ru

Институт химии

Russian Federation, St-Petersburg

A. K. Ivanov-Schitz

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics of NRC “Kurchatov Institute”

Email: a.petrov@spbu.ru
Russian Federation, Moscow

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Supplementary files

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2. Fig. 1. Bond lengths and charge states of the linear (a) and planar (b) forms of Si3O6 nanoparticles.

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3. Fig. 2. Longitudinal (initial (a) and final (b) states) and cross-sections (c–d) of SWCNT filled with silver iodide and linear Si3O6 nanoparticles. Calculations at 900 K; cross-sections represent a layer 12–15 Å thick; numbers in Fig. b indicate cross-sections in Fig. c–d.

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4. Fig. 3. Longitudinal (initial (a) and final (b) states) and transverse (c–d) sections of SWCNT filled with silver iodide and planar Si3O6 nanoparticles. Calculations at 900 K; transverse “sections” represent a layer with a thickness of 12–15 Å; numbers in Fig. b indicate sections in Fig. c–d.

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5. Fig. 4. RPCF of Ag–I (1), I–I (2) and Ag–Ag (3) pairs in tubes with linear (a) and planar (b) nanoclusters at 900 K.

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6. Fig. 5. Time dependences of the SCS of ions in tubes filled with Si3O6 nanoparticles of planar (1 – Ag, 3 – I, 4 – Si) and linear (2 – Ag, 5 – I, 6 – Si) forms (at 900 K).

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7. Fig. 6. Diffusion of silver and iodine ions in tubes: ∎ – Ag in SWCNT with a linear Si3O6 cluster, □ – I in SWCNT with a linear Si3O6 cluster, ● – Ag in SWCNT with a planar Si3O6 cluster, ○ – I in SWCNT with a linear Si3O6 cluster, ☆ – Ag in SWCNT (11,11) [31], ★ – I in SWCNT (11,11) [31].

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