Abstract
Equilibrium structures obtained by linking with valence bonds the carbon carcasses of two fullerene-like molecules have been studied by molecular dynamics simulation. In free fullerene, carbon atoms form sp 2 hybridized bonds, but at places of links between fullerenes, sp 3 hybridized bonds are formed, which determines the changes in the properties of such structures. In the literature, the topology of diamond-like phases is described, but equilibrium clusters based on fullerene-like molecules are underexplored. The right angles between the C–C bonds are energetically unfavorable, and the reduction in the energy of clusters in the process of relaxation is connected with the optimization of valence angles, which leads to a reduction in the symmetry of clusters and, in a number of cases, even to disruption of some valence bonds. It is shown that different fashions of linking two fullerenes result in the formation of clusters with different structures and energies. Different initial conditions can lead to different configurations of clusters with the same topology. Among the analyzed clusters, a structure with the minimum potential energy per atom was found. The results of this work contribute to the study of the real structure of carbon clusters.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
H. W. Kroto, H. R. Heath, S. C. O’Brien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
P. A. Warda, J. A. Teprovich, Jr., R. N. Comptona, V. Schwartz, G. M. Veith, and R. Zidan, Int. J. Hydrogen Energy 40 (6), 2710 (2015).
M. Ghorbanzadeh Ahangari, A. Fereidoon, M. Darvish Ganji, and N. Sharifi, Physica B (Amsterdam) 423, 1 (2013).
N. Politakos, I. Zalakain, B. Fernandez d’Arlas, A. Eceiza, and G. Kortaberria, Mater. Chem. Phys. 142 (1), 387 (2013).
K. Kurotobi and Y. Murata, Science (Washington) 333 (6042), 613 (2011).
B. Xu and X. Chen, Phys. Rev. Lett. 110, 156103 (2013).
V. N. Bakunin, A. Y. Suslov, G. N. Kuzmina, O. P. Parenago, and A. V. Topchiev, J. Nanopart. Res. 6 (2–3), 273 (2004).
X. Zhang, K. K. Yeung, Z. Gao, J. Li, H. Sun, H. Xu, K. Zhang, M. Zhang, Z. Chen, M. M. F. Yuen, and S. Yang, Carbon 66, 201 (2014).
D. Wei and J. Kivioja, Nanoscale 5, 10108 (2013).
R. R. Mulyukov and Yu. A. Baimova, Carbon Nanomaterials (Bashkir State University, Ufa, 2015) [in Russian].
V. A. Plotnikov, D. G. Bogdanov, and S. V. Makarov, Detonation Nanodiamond (Altai State University, Barnaul, 2014) [in Russian].
V. Yu. Dolmatov, Ultradispersed Detonation Diamonds: Production, Properties, Application (GPU, St. Petersburg, 2003) [in Russian].
H. O. Pierson, Handbook of Carbon, Graphite, Diamond, and Fullerenes: Properties, Processing, and Applications (Noyes, Park Ridge, Illinois, United States, 1993).
B. Wen, J. Zhao, M. J. Bucknum, P. Yao, and T. Li, Diamond Relat. Mater. 17, 356 (2008).
V. V. Pokropivny and A. V. Pokropivny, Phys. Solid State 46 (2), 392 (2004).
V. L. Bekenev and V. V. Pokropivny, Phys. Solid State 48 (7), 1405 (2006).
J. Crain, S. J. Clark, G. J. Ackland, M. C. Payne, V. Milman, P. D. Hatton, and B. J. Reid, Phys. Rev. B: Condens. Matter 49 (8), 5329 (1994).
E. A. Belenkov and V. A. Greshnyakov, Phys. Solid State 55 (8), 1754 (2013).
E. A. Belenkov and V. A. Greshnyakov, Phys. Solid State 57 (1), 205 (2015).
V. A. Greshnyakov and E. A. Belenkov, J. Exp. Theor. Phys. 113 (1), 86 (2011).
E. A. Belenkov and V. A. Greshnyakov, Phys. Solid State 57 (6), 1253 (2015).
H. S. Domingos, J. Phys.: Condens. Matter. 16, 9083 (2004).
E. A. Belenkov and I. V. Shakhova, Phys. Solid State 53 (11), 2385 (2011).
K. Komatsu, K. Fujiwara, T. Tanaka, and Y. Murata, Carbon 38, 1529 (2000).
V. A. Davydov, L. S. Kashevarova, A. V. Rakhmanina, V. Agafonov, H. Alloachi, R. Céolin, A. V. Dzyabchenko, V. M. Senyavin, H. Szwarc, T. Tanaka, and K. Komatsu, J. Phys. Chem. B 103 (11), 1800 (1999).
P.-A. Perssona, U. Edlund, P. Jacobsson, D. Johnels, A. Soldatov, and B. Sundqvist, Chem. Phys. Lett. 258, 540 (1996).
L. I. Ovsyannikova, V. V. Pokropivny, and V. L. Bekenov, Phys. Solid State 51 (10), 2199 (2009).
V. A. Greshnyakov, E. A. Belenkov, and V. M. Berezin, Crystal Structure and Properties of Carbon Diamond-Like Phases (South Ural State University, Chelyabinsk, 2012) [in Russian].
V. Nikos, Mech. Mater. 67, 79 (2013).
L. Xiong, Q. Deng, G. J. Tucker, D. L. McDowell, and Y. Chen, Int. J. Plast. 38, 86 (2012).
Y. Cheng, M. X. Shi, and Y. W. Zhang, Int. J. Solids Struct. 49 (23–24), 3345 (2012).
K. A. Bukreeva, R. I. Babicheva, S. V. Dmitriev, K. Zhou, and R. R. Mulyukov, JETP Lett. 98 (2), 91 (2013).
K. A. Bukreeva, R. I. Babicheva, S. V. Dmitriev, K. Zhou, and R. R. Mulyukov, Phys. Solid State 55 (9), 1963 (2013).
R. I. Babicheva, K. A. Bukreeva, S. V. Dmitriev, R. R. Mulyukov, and K. Zhou, Intermetallics 43, 171 (2013).
Yu. A. Baimova, R. T. Murzaev, and S. V. Dmitriev, Phys. Solid State 56 (10), 2010 (2014).
J. A. Baimova, B. Liu, S. V. Dmitriev, and K. Zhou, Phys. Status Solidi RRL 8 (4), 336 (2014).
K. A. Bukreeva, A. M. Iskandarov, S. V. Dmitriev, and Y. Umeno, Pis’ma Mater. 3 (4), 318 (2013).
T.-H. Liu, G. Gajewski, C.-W. Pao, and C.-C. Chang, Carbon 49 (7), 2306 (2011).
J. Han, S. Ryu, D. Sohn, and S. Im, Carbon 68, 250 (2014).
http://lammps.sandia.gov/
S. Stuart, A. Tutein, and J. Harrison, J. Chem. Phys. 112, 6472 (2000).
D. W. Brenner, Phys. Rev. B: Condens. Matter 42, 9458 (1990).
A. K. Singh and R. G. Hennig, Phys. Rev. B: Condens. Matter 87, 094112 (2013).
S. Costamagna, M. Neek-Amal, J. H. Los, and F. M. Peeters, Phys. Rev. B: Condens. Matter 86, 041408 (2012).
J. A. Baimova, B. Liu, S. V. Dmitriev, N. Srikanth, and K. Zhou, Phys. Chem. Chem. Phys. 16, 19505 (2014).
M. A. N. Dewapriya, A. S. Phani, R. K. N. D. Rajapakse, in Proceedings of the 23rd Canadian Congress of Applied Mechanics (CANCAM), Vancouver, Canada, June 5–9, 2011; V. Vijayaraghavan and C. H. Wong, Comput. Mater. Sci. 71, 184 (2013).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © K.A. Krylova, Yu.A. Baimova, S.V. Dmitriev, R.R. Mulyukov, 2016, published in Fizika Tverdogo Tela, 2016, Vol. 58, No. 2, pp. 384–391.
Rights and permissions
About this article
Cite this article
Krylova, K.A., Baimova, Y.A., Dmitriev, S.V. et al. Calculation of the structure of carbon clusters based on fullerene-like C24 and C48 molecules. Phys. Solid State 58, 394–401 (2016). https://doi.org/10.1134/S1063783416020189
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063783416020189