Ab initio simulations of dielectric and optical properties of ices Ih, III and lattices of hydrates sI, sH
Yunusov M. B. 1, Khusnutdinoff R. M.1,2
1Kazan Federal University, Kazan, Russia
2Udmurt Federal Research Center, Ural Branch Russian Academy of Sciences, Izhevsk, Russia
Email: mukhammadbek@mail.ru

The results of calculating the dielectric and optical characteristics of solid polymorphic phases of water ices Ih, III and lattices of hydrates sI, sH are presented. Static dielectric tensors εik and complex frequency-dependent tensors εik(ω) are calculated for these materials. It is shown that, in terms of optical properties, the crystal lattices Ih, III, and sH are uniaxial, the tensor components εxx(ω) and εyy(ω) coincide for them, and the hydrate lattice sI is isotropic. Based on the calculated frequency-dependent dielectric functions ε'ik(ω) and ε''ik(ω), important optical characteristics were obtained: reflection R(ω), absorption a(ω), loss function L(ω), refractive indices n(ω) and k(ω). Comparison of the dielectric and optical spectra of the sI and sH gratings with the known spectra for methane hydrate sI revealed a broadening of the spectra in the high-energy direction. For the unfilled hydrate sI, a reflection peak was found at an energy of 17.3 eV, the appearance of which is associated with a change in the electronic structure of the crystal in the absence of a methane molecule. Qualitative agreement is obtained between the reflection spectra R(ω) and the functions ε'ik(ω), ε''ik(ω), calculated by quantum mechanical simulation, with experimental spectroscopy data for hexagonal and amorphous ices. Keywords: ice, hydrate, dielectric tensor, optical functions.
  1. M. Cogoni, B. D'Aguanno, L.N. Kuleshova, D.W.M. Hofmann. J. Chem. Phys. 134, 20, 204506 (2011)
  2. E.D. Sloan, C.A. Koh. Clathrate hydrates of natural gases. CRC Press (2007)
  3. J.D. Bernal, R.H. Fowler. J. Chem. Phys. 1, 515, 420 (1933)
  4. A.D. Fortes, I.G. Wood, J.P. Brodholt, L. Vocadlo. J. Chem. Phys. 119, 8, 4567 (2003)
  5. R.K. Zhdanov, V.R. Belosudov, Yu.Yu. Bozhko, O.S. Subbotin, K.V. Gets. Pis'ma v ZhETF 108, 12, 821 (2018) (in Russian)
  6. R.M. Khusnutdinoff. Colloid J. 75, 6, 726 (2013)
  7. M.B. Yunusov, R.M. Khusnutdinov. Uch. zap. fiz. fak-ta Mosk. un-ta 4, 2240702 (2022) (in Russian)
  8. J.H. Van-der Waals. Trans. Faraday Soc. 52, 184 (1956)
  9. F.A. Kuznetsov, V.A. Istomin, T.V. Rodionova. Ross. chim. zhurn., 47 (3), 5 (2003) (in Russian)
  10. F. Su, C.L. Bray, B.O. Carter, G. Overend, C. Cropper, J.A. Iggo, A.I. Cooper. Adv. Mater. 21, 23, 2382 (2009)
  11. F. Takeuchi, M. Hiratsuka, R. Ohmura, S. Alavi, A.K. Sum, K. Yasuoka. J. Chem. Phys. 138, 12, 124504 (2013)
  12. A.Yu. Monakov, Yu.A. Dyadin. Ross. chim. zhurn., 473, 28 (2003) (in Russian)
  13. M.B. Yunusov, R.M. Khusnutdinov, A.V. Mokshin. FTT 63, 2, 308 (2021). (in Russian)
  14. M.B. Yunusov, R.M. Khusnutdinoff. J. Phys. Conf. Ser. 2270, 1, 012052 (2022)
  15. J.E. Jing, K. Chen, M. Deng, Q.X. Zhao, X.H. Luo, G.H. Tu, M. Wang. J. Asian Earth Sci. 171, 201 (2019)
  16. J.F. Wright, F.M. Nixon, S.R. Dallimore. 4th Int. Conf. Gas Hydrates (2002)
  17. Z. Wang, L. Yang, R. Deng, Z. Yang. arXiv:1902.10914 (2019)
  18. K. Takeya, M. Tonouchi, K. Ohgaki. 6th Int. Conf. Hydrates (2008)
  19. K. Takeya, C. Zhang, I. Kawayama, H. Murakami, P.U. Jepsen, J. Chen, M. Tonouchi. Appl. Phys. Express 2, 12, 122303 (2009)
  20. S. Takeya, J.A. Ripmeester. 7th Int. Conf. Gas Hydrates (2011)
  21. K. Kobayashi. J. Phys. Chem. 87, 21, 4317 (1983)
  22. P. Hohenberg, W. Kohn. Phys. Rev. 136, 864 (1964)
  23. W. Kohn, L.J. Sham. Phys. Rev. 140, 4A, 1133 (1965)
  24. G. Kresse, J. Furthmuller. Phys. Rev. 54, 16, 11169 (1996)
  25. G. Kresse, D. Joubert. Phys. Rev. 59, 3, 1758 (1999)
  26. J.P. Perdew. Electronic Structures of Solids'91. Akademie Verlag (1991)
  27. J.P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, 18, 3865 (1996)
  28. P. Pulay. Chem. Phys. Lett. 73, 2, 393 (1980)
  29. L.D. Landau, E.M. Lifshitz. Elektrodinamika sploshnykh sred. Fizmatlit, M. (2005) (in Russian)
  30. L. Sun, X. Zhao, Y. Li, P. Li, H. Sun, X. Cheng, W. Fan. J. Appl. Phys. 108, 9, 093519 (2010)
  31. P.Y. Yu, M. Cardona. Fundamentals of Semiconductors. Springer (1996)

Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.

Дата начала обработки статистических данных - 27 января 2016 г.


Ioffe Institute

Institute Officers:

Director: Sergei V. Ivanov

Contact us:

26 Polytekhnicheskaya, Saint Petersburg 194021, Russian Federation
Fax: +7 (812) 297 1017
Phone: +7 (812) 297 2245
E-mail: post@mail.ioffe.ru