TY - JOUR

T1 - Molecular dynamics simulation of silver bromide nanostructures in single-walled carbon nanotubes

AU - Gotlib, I. Yu

AU - Ivanov-Schitz, A. K.

AU - Murin, I. V.

AU - Petrov, A. V.

AU - Zakalyukin, R. M.

N1 - Funding Information: This study was supported by the Russian Founda tion for Basic Research (project nos. 08 03 01039 and 11 03 00875) and St. Petersburg State University (NIR 12.37.135.2011 “Nanostructuring of Materials for Solid State Ionics as the Basis for the Development of Solid Electrolytes of a New Generation”).

PY - 2011/11

Y1 - 2011/11

N2 - Nanostructures formed upon filling single-walled carbon nanotubes of different diameters (ranging from 11. 5 to 17. 6 Å) with silver bromide have been investigated using the molecular dynamics method. The results of molecular dynamics computer simulation have demonstrated that, in such tubes, AgBr nanotubes in the form of rolled-up two-dimensional crystalline networks (including structures both with a trigonal coordination and with a tetragonal coordination of ions) can be produced as well as fragments of the NaCltype structure, which is typical of bulk AgBr crystals. In the initial stage of their filling, the carbon nanotubes in the silver bromide melt are deformed, on average, to a greater extent than those in a similar system with AgI. After taking out from the melt, the degree of deformation of the nanotubes decreases and, in the majority of cases, AgBr nanotubular structures based on a hexagonal network are formed inside them.

AB - Nanostructures formed upon filling single-walled carbon nanotubes of different diameters (ranging from 11. 5 to 17. 6 Å) with silver bromide have been investigated using the molecular dynamics method. The results of molecular dynamics computer simulation have demonstrated that, in such tubes, AgBr nanotubes in the form of rolled-up two-dimensional crystalline networks (including structures both with a trigonal coordination and with a tetragonal coordination of ions) can be produced as well as fragments of the NaCltype structure, which is typical of bulk AgBr crystals. In the initial stage of their filling, the carbon nanotubes in the silver bromide melt are deformed, on average, to a greater extent than those in a similar system with AgI. After taking out from the melt, the degree of deformation of the nanotubes decreases and, in the majority of cases, AgBr nanotubular structures based on a hexagonal network are formed inside them.

UR - http://www.scopus.com/inward/record.url?scp=80855141693&partnerID=8YFLogxK

U2 - 10.1134/S1063783411110126

DO - 10.1134/S1063783411110126

M3 - Article

VL - 53

SP - 2375

EP - 2384

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 11

ER -