Abstract
New allotropic forms of carbon based on С60 and С20 fullerenes are considered. The most stable carbon compounds are found using an evolution algorithm, and their crystal structure (X-ray diffraction spectra) and electron (band structure) and mechanical (moduli of elasticity, hardness) characteristics are studied. The carbon phase with the tetragonal symmetry with mechanical properties close to those of a diamond crystal and having a narrow band gap is found.
Similar content being viewed by others
References
A. M. Sladkov and Y. P. Kudryavtsev, Russ. Chem. Rev. 32, 229 (1963).
H. K. Mao and R. J. Hemley, Nature 351, 721 (1991).
W. U. A. T. Yagi, Science 252, 1542 (1991).
T. Yagi, W. Utsumi, M. Yamakata, T. Kikegawa, and O. Shimomura, Phys. Rev. B 46, 6031 (1992).
J. R. Patterson, A. Kudryavtsev, and Y. K. Vohra, Appl. Phys. Lett. 81, 2073 (2002).
W. L. Mao, H. Mao, P. J. Eng, T. P. Trainor, M. Newville, C. Kao, D. L. Heinz, J. Shu, Y. Meng, and R. J. Hemley, Science 302, 425 (2003).
W. Utsumi, T. Okada, T. Taniguchi, K. Funakoshi, T. Kikegawa, N. Hamaya, and O. Shimomura, J. Phys.: Condens. Matter 16, S1017 (2004).
R. B. Aust and H. G. Drickamer, Science 140, 817 (1963).
R. Clarke and C. Uher, Adv. Phys. 33, 469 (1984).
T. Irifune, A. Kurio, S. Sakamoto, T. Inoue, and H. Sumiya, Nature 421, 599 (2003).
H. Sumiya and T. Irifune, J. Mater. Res. 22, 2345 (2007).
A. G. Kvashnin, L. A. Chernozatonskii, B. I. Yakobson, and P. B. Sorokin, Nano Lett. 14, 676 (2014).
A. G. Kvashnin and P. B. Sorokin, J. Phys. Chem. Lett. 5, 541 (2014).
M. Hanfland, K. Syassen, and R. Sonnenschein, Phys. Rev. B 40, 1951 (1989).
Y. X. Zhao and I. L. Spain, Phys. Rev. B 40, 993 (1989).
K. J. Takano, H. Harashima, and M. Wakatsuki, Jpn. J. Appl. Phys. 30, L860 (1991).
A. R. Oganov and C. W. Glass, J. Chem. Phys. 124, 244704 (2006).
S. E. Boulfelfel, A. R. Oganov, and S. Leoni, Sci. Rep. 2, 471 (2012).
Y. Wang, J. E. Panzik, B. Kiefer, and K. K. M. Lee, Sci. Rep. 2, 520 (2012).
Q. Li, Y. Ma, A. R. Oganov, H. Wang, H. Wang, Y. Xu, T. Cui, H.-K. Mao, and G. Zou, Phys. Rev. Lett. 102, 175506 (2009).
J.-T. Wang, C. Chen, and Y. Kawazoe, Phys. Rev. Lett. 106, 75501 (2011).
C. He, L. Sun, C. Zhang, X. Peng, K. Zhang, and J. Zhong, Solid State Commun. 152, 1560 (2012).
F. Tian, X. Dong, Z. Zhao, J. He, and H.-T. Wang, J. Phys. Condens. Matter 24, 165504 (2012).
D. Selli, I. A. Baburin, R. Martoňák, and S. Leoni, Phys. Rev. B 84, 161411 (2011).
Yu. A. Kvashnina, A. G. Kvashnin, and P. B. Sorokin, J. Appl. Phys. 114, 183708 (2013).
V. D. Blank, S. G. Buga, G. A. Dubitsky, N. R. Serebryanaya, M. Y. Popov, and B. Sundqvist, Carbon 36, 319 (1998).
V. Blank, M. Popov, G. Pivovarov, N. Lvova, K. Gogolinsky, and V. Reshetov, Diamond Relat. Mater. 7, 427 (1998).
Yu. A. Kvashnina, A. G. Kvashnin, M. Y. Popov, B. A. Kulnitskiy, I. A. Perezhogin, E. V. Tyukalova, L. A. Chernozatonskii, P. B. Sorokin, and V. D. Blank, J. Phys. Chem. Lett. 6, 2147 (2015).
Yu. A. Kvashnina, A. G. Kvashnin, L. A. Chernozatonskii, and P. B. Sorokin, Carbon 115, 546 (2017).
L. Wang, B. Liu, H. Li, W. Yang, Y. Ding, S. V. Sinogeikin, Y. Meng, Z. Liu, X. C. Zeng, and W. L. Mao, Science 337, 825 (2012).
C. J. H. Wort and R. S. Balmer, Mater. Today 11, 22 (2008).
P. Ashcheulov, J. Šebera, A. Kovalenko, V. Petrák, F. Fendrych, M. Nesládek, A. Taylor, Z. V. Živcová, O. Frank, L. Kavan, M. Dračínský, P. Hubík, J. Vacík, I. Kraus, and I. Kratochvílová, Eur. Phys. J. B 86, 443 (2013).
L. Reggiani, S. Bosi, C. Canali, F. Nava, and S. F. Kozlov, Phys. Rev. B 23, 3050 (1981).
J. Pernot, C. Tavares, E. Gheeraert, E. Bustarret, M. Katagiri, and S. Koizumi, Appl. Phys. Lett. 89, 122111 (2006).
J.-H. Seo, H. Wu, S. Mikael, J. P. Blanchard, G. Venkataramanan, W. Zhou, S. Gong, D. Morgan, and Z. Ma, J. Appl. Phys. 119, 205703 (2016).
S. Okada, Y. Miyamoto, and M. Saito, Phys. Rev. B 64, 245405 (2001).
C. W. Glass, A. R. Oganov, and N. Hansen, Comput. Phys. Commun. 175, 713 (2006).
A. R. Oganov and C. W. Glass, J. Chem. Phys. 124, 244704 (2006).
A. R. Oganov, Y. Ma, A. O. Lyakhov, M. Valle, and C. Gatti, Rev. Mineral. Geochem. 71, 271 (2010).
M. O’Keeffe, Nature 352, 674 (1991).
L. Chernozatonskii, N. Serebryanaya, and B. Mavrin, Chem. Phys. Lett. 316, 199 (1999).
H. Zhu, J. Li, N. Xu, Y. Han, Y. Meng, Y. Lin, X. Zhang, and Z. Jiang, Diamond Relat. Mater. 55, 139 (2015).
S. J. Stuart, A. B. Tutein, and J. A. Harrison, J. Chem. Phys. 112, 6472 (2000).
S. Plimpton, J. Comp. Phys. 117, 1 (1995).
G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
F. Gao, J. He, E. Wu, S. Liu, D. Yu, D. Li, S. Zhang, and Y. Tian, Phys. Rev. Lett. 91, 15502 (2003).
X.-Q. Chen, H. Niu, D. Li, and Y. Li, Intermetallics 19, 1275 (2011).
A. Filippetti and N. A. Hill, Phys. Rev. Lett. 85, 5166 (2000).
V. D. Blank, V. V. Aksenenkov, M. Y. Popov, S. A. Perfilov, B. A. Kulnitskiy, Y. V. Tatyanin, O. M. Zhigalina, B. N. Mavrin, V. N. Denisov, A. N. Ivlev, V. M. Chernov, and V. A. Stepanov, Diamond Relat. Mater. 8, 1285 (1999).
M. L. Cohen, Phys. Rev. B 32, 7988 (1985).
R. A. Andrievski, Int. J. Refract. Met. Hard Mater. 19, 447 (2001).
K. E. Spear and J. P. Dismukes, Synthetic Diamond: Emerging CVD Science and Technology (Wiley, New York, 1994).
W. B. Pearson, A Handbook of Lattice Spacings and Structures of Metals and Alloys (Pergamon, Oxford, UK, 1967).
P. Ravindran, L. Fast, P. A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson, J. Appl. Phys. 84, 4891 (1998).
G. N. Greaves, A. L. Greer, R. S. Lakes, and T. Rouxel, Nat. Mater. 10, 823 (2011).
A. O. Lyakhov and A. R. Oganov, Phys. Rev. B 84, 92103 (2011).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © Yu.A. Kvashnina, D.G. Kvashnin, A.G. Kvashnin, P.B. Sorokin, 2017, published in Pis’ma v Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2017, Vol. 105, No. 7, pp. 411–418.
Rights and permissions
About this article
Cite this article
Kvashnina, Y.A., Kvashnin, D.G., Kvashnin, A.G. et al. New allotropic forms of carbon based on С60 and С20 fullerenes with specific mechanical characteristics. Jetp Lett. 105, 419–425 (2017). https://doi.org/10.1134/S0021364017070104
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0021364017070104