Abstract
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.
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References
The Chemistry of Nanomaterials: Synthesis, Properties, and Applications, Ed. by C. N. R. Rao, A. Müller, and A. K. Cheetham (Wiley, Weinheim, 2004).
R. Tenne, M. Remškar, A. Enyashin, and G. Seifert, in Carbon Nanotubes: Advanced Topics in the Synthesis, Structure, Properties, and Applications, Ed. by A. Jorio, G. Dresselhaus, and M. S. Dresselhaus (Springer, Berlin, 2008), p. 631.
A. A. Eliseev, M. V. Kharlamova, M. V. Chernysheva, A. V. Lukashin, Yu. D. Tret’yakov, A. S. Kumskov, and N. A. Kiselev, Usp. Khim. 78, 901 (2009).
H. Chu, L. Wei, R. Cui, J. Wang, and Y. Li, Coord. Chem. Rev. 254, 1117 (2010).
J. Sloan, A. I. Kirkland, J. L. Hutchison, and M. L. H. Green, Chem. Commun. 13, 1319 (2002).
A. Nakano, M. E. Bachlechner, R. K. Kalia, F. Lidorikis, P. Vashishta, G. Z. Voyiadjis, T. J. Campbell, S. Ogata, and F. Shimojo, Comput. Sci. Eng. 3, 56 (2001).
M. Wilson, Nano Lett. 4, 299 (2004).
M. Wilson and S. Friedrichs, Acta Crystallogr., Sect. A: Found. Crystallogr. 62, 287 (2006).
M. Wilson, Faraday Discuss. 134, 283 (2007).
C. L. Bishop and M. Wilson, J. Phys.: Condens. Matter. 21, 115301 (2009).
A. N. Enyashin, R. Kreizman, and G. Seifert, J. Phys. Chem. C 113, 13664 (2009).
J. Sloan, D. M. Wright, Hee-Gweon Woo, S. Bailey, G. Brown, A. P. E. York, K. S. Coleman, J. L. Hutchison, and M. L. H. Green, Chem. Commun. 8, 699 (1999).
J. Sloan, M. Terrones, S. Nufer, S. Friedrichs, S. R. Bailey, Hee-Gweon Woo, M. Rühle, J. L. Hutchison, and M. L. H. Green, J. Am. Chem. Soc. 124, 2116 (2002).
A. A. Eliseev, L. V. Yashina, M. M. Brzhezinskaya, M. V. Chernysheva, M. V. Kharlamova, N. I. Verbitsky, A. V. Lukashin, N. A. Kiselev, A. S. Kumskov, R. M. Zakalyukin, J. L. Hutchison, B. Freitag, and A. S. Vinogradov, Carbon 48(8), 2708 (2010).
M. Baldoni, S. Leoni, A. Sgamellotti, G. Seifert, and F. Mercuri, Small 3, 1730 (2007).
I. Yu. Gotlib, A. K. Ivanov-Shitz, I. V. Murin, A. V. Petrov, and R. M. Zakalyukin, Inorg. Mater. 46(12), 1375 (2010).
I. Yu. Gotlib, A. K. Ivanov-Schitz, I. V. Murin, A. V. Petrov, and R. M. Zakalyukin, Solid State Ionics (2010) (in press).
A. Wootton and P. Harrowell, J. Phys. Chem. B 108, 8412 (2004).
R. D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 32, 751 (1976).
R. N. Schock and J. C. Jamieson, J. Phys. Chem. Solids 30, 1527 (1969).
K. Shahi and J. B. Wagner, Jr., J. Phys. Chem. Solids 43, 1713 (1982).
P. W. Jacobs, J. Corish, and B. A. Devlin, Photogr. Sci. Eng. 26, 50 (1982).
D. C. Gupta and R. K. Singh, Phys. Rev. B: Condens. Matter 43, 11185 (1991).
Ç. Tasseven, J. Trullás, O. Alcaraz, M. Silbert, and A. Giro, J. Chem. Phys. 106, 7286 (1997).
A. K. Ivanov-Schitz, G. N. Mazo, E. S. Povolotskaya, and S. N. Savvin, Solid State Ionics 173, 103 (2004).
S. Matsunaga, Solid State Ionics 176, 1929 (2005).
S. Matsunaga, J. Non-Cryst. Solids 353, 3459 (2007).
S. Matsunaga, Prog. Theor. Phys. Suppl. 178, 113 (2009).
S. Matsunaga, J. Phys.: Conf. Ser. 144, 012011 (2009).
M. Parrinello, A. Rahman, and P. Vashishta, Phys. Rev. Lett. 50, 1073 (1983).
F. Shimojo and M. Kobayashi, J. Phys. Soc. Jpn. 60, 3725 (1991).
C. Yang, X. Zhu, X. Lu, and X. Feng, J. Mol. Struct. (THEOCHEM) 896, 6 (2009).
J. Tersoff, Phys. Rev. B: Condens. Matter 39, 5566 (1989).
W. Smith, The DL-POLY: Molecular Simulation Package; http://www.cse.clrc.ac.uk/msi/software/DL-POLY/.
S. N. Vaidya and G. C. Kennedy, J. Phys. Chem. Solids 32, 951 (1971).
J. J. Cha, M. Weyland, J.-F. Briere, I. P. Daykov, T. A. Arias, and D. A. Muller, Nano Lett. 7, 3770 (2007).
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Original Russian Text © I.Yu. Gotlib, A.K. Ivanov-Schitz, I.V. Murin, A.V. Petrov, R.M. Zakalyukin, 2011, published in Fizika Tverdogo Tela, 2011, Vol. 53, No. 11, pp. 2256–2264.
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Gotlib, I.Y., Ivanov-Schitz, A.K., Murin, I.V. et al. Molecular dynamics simulation of silver bromide nanostructures in single-walled carbon nanotubes. Phys. Solid State 53, 2375–2384 (2011). https://doi.org/10.1134/S1063783411110126
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DOI: https://doi.org/10.1134/S1063783411110126