Molecular dynamics simulation of silver bromide nanostructures in single-walled carbon nanotubes
| Autor: | R. M. Zakalyukin, Andrey V. Petrov, Igor V. Murin, I. Yu. Gotlib, A. K. Ivanov-Schitz |
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| Rok vydání: | 2011 |
| Předmět: |
Nanostructure
Materials science Solid-state physics Nanotechnology Mechanical properties of carbon nanotubes Carbon nanotube Condensed Matter::Mesoscopic Systems and Quantum Hall Effect Condensed Matter Physics Silver bromide Electronic Optical and Magnetic Materials Ion law.invention Condensed Matter::Materials Science Molecular dynamics Tetragonal crystal system chemistry.chemical_compound Chemical engineering chemistry law |
| Zdroj: | Physics of the Solid State. 53:2375-2384 |
| ISSN: | 1090-6460 1063-7834 |
| DOI: | 10.1134/s1063783411110126 |
| Popis: | Nanostructures formed upon filling single-walled carbon nanotubes of different diameters (ranging from 11.5 to 17.6 A) 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. |
| Databáze: | OpenAIRE |
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