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First-principles study of the crystal structure and equation of state of naphthaline and anthracene

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Abstract

A first — principles method of density functional theory with a gradient approximation of the exchange-correlation potential in the form of PBE implemented in the PWscf program of the Quantum ESPRESSO software using the Grimme’06 scheme is used to calculate the crystal structure of naphthaline and anthracene at a hydrostatic pressure ranging from 0 GPa to 2 GPa and from 0 GPa to 20 GPa respectively; their equations of states are analyzed. It is shown that under pressure the volume decreases due to voids, and the molecules themselves are practically not deformed. The Grüneisen parameter is calculated in the Slater-Dugdale-MacDonald-Zubarev-Vashchenko model. This parameter decreases from the equilibrium values of 2.356 (anthracene) and 3.226 (naphthaline) with an increase in the pressure. With the use of the Mie-Grüneisen equation under the additional Hugoniot-Renkin condition the impact pressure is calculated, which increases compared to the cold one at a relative compression V/V 0, below 0.7.

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References

  1. A. A. Politov, B. A. Fursenko, and V. V. Boldy’rev, Dokl. Akad. Nauk, 371, No. 1, 59 (2000).

    CAS  Google Scholar 

  2. V. M. Tapilin, N. N. Bulgakov, A. P. Chupakhin, and A. A. Politov, J. Struct. Chem., 49, No. 4, 581–586 (2008).

    Article  CAS  Google Scholar 

  3. V. M. Tapilin, N. N. Bulgakov, A. P. Chupakhin, A. A. Politov, and A. G. Druganov, J. Struct. Chem., 51, No. 4, 635–641 (2010).

    Article  CAS  Google Scholar 

  4. F. P. A. Fabbiani, D. R. Allan, S. Parsons, and C. R. Pulham, Acta Crystallogr., B62, 826 (2006).

    CAS  Google Scholar 

  5. M. Oehzelt, R. Resel, and A. Nakayama, Phys. Rev. B, 66, No. 174104 (2002).

  6. M. Oehzelt, K. Weinmeierb, G. Heimela, et al., High Pressure Research, 22, 343 (2002).

    Article  Google Scholar 

  7. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl, Phys. Rev. B, 67, No. 184105 (2003).

  8. M. Oehzelt, G. Heimel, R. Resel, et al., J. Chem. Phys., 119, No. 2, 1078 (2003).

    Article  CAS  Google Scholar 

  9. M. Oehzelt, A. Aichholzer, R. Resel, et al., Phys. Rev. B, 74, No. 104103 (2006).

  10. N. A. Murugan and P. C. Jha, Mol. Phys., 107, No. 16, 1689 (2009).

    Article  Google Scholar 

  11. P. Bordat and R. Brown, J. Chem. Phys., 130, No. 124501 (2009).

  12. F. Birch, J. Geophys. Res., 83, 1257 (1978).

    Article  CAS  Google Scholar 

  13. P. Vinet, J. H. Rose, J. Ferrante, and J. R. Smith, J. Phys.: Condens. Matter., 1, 1941 (1989).

    Article  CAS  Google Scholar 

  14. W. B. Holzapfel, Rep. Prog. Phys., 59, 29 (1996).

    Article  CAS  Google Scholar 

  15. F. D. Stacey, B. J. Brennan, and R. D. Irvine, Geophys. Surveys, 4, 189 (1981).

    Article  Google Scholar 

  16. J. Shanker, S. S. Kushwah, and P. Kumar, Physica B, 239, 337 (1997).

    Article  CAS  Google Scholar 

  17. R. E. Cohen, O. Gülseren, and R. J. Hemley, Amer. Mineralogist., 85, 338 (2000).

    CAS  Google Scholar 

  18. A. B. Alchagirov, J. P. Perdew, J. C. Boettger, et al., Phys. Rev. B, 63, No. 224115 (2001).

  19. S. S. Kushwah and J. Shanker, Physica B, 253, 90 (1998).

    Article  CAS  Google Scholar 

  20. A. K. Pandey, Der Pharma Chemica, 1, No. 1, 78 (2009).

    CAS  Google Scholar 

  21. F. D. Murnaghan, Proc. Natl. Acad. Sci. USA, 30, 244 (1944).

    Article  CAS  Google Scholar 

  22. V. N. Zharkov and V. A. Kalinin, Equation of State of Solids at High Pressures and Temperatures [in Russian], Nauka, Moscow (1968).

    Google Scholar 

  23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).

    Article  CAS  Google Scholar 

  24. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B, 41, 1227 (1990).

    Article  Google Scholar 

  25. V. Barone, M. Casarin, D. Forrer, et al., Comput. Chem., 30, 934 (2009).

    Article  CAS  Google Scholar 

  26. P. Giannozzi, S. Baroni, N. Bonini, et al., J. Phys.: Condens. Matter., 21.-No. 395502 (2009).

  27. S. Grimme, J. Comput. Chem., 27, 1787 (2006).

    Article  CAS  Google Scholar 

  28. R. S. Rowland and R. Taylor, J. Phys. Chem., 100, 7384 (1996).

    Article  CAS  Google Scholar 

  29. J. Shanker, B. P. Singh, and K. Jitendra, Cond. Matter Physics., 12, No. 2, 205 (2009).

    Article  CAS  Google Scholar 

  30. P. K. Singh, Indian J. Pure and Applied Physics, 48, 403 (2010).

    CAS  Google Scholar 

  31. L. Burakovsky and D. L. Preston, J. Phys. Chem. Sol., 65, Nos. 8/9, 1581 (2004).

    Article  CAS  Google Scholar 

  32. I. C. Slater, Introduction in the Chemical Physics, McGraw Book company, Inc., New York, London (1935).

    Google Scholar 

  33. J. S. Dugdale and D. McDonald, Phys. Rev., 89, 832 (1953).

    Article  Google Scholar 

  34. V. N. Zubarev and V. Ya. Vashchenko, Fiz. Tv. Tela, 5, 886 (1963).

    Google Scholar 

  35. C. P. Brock and J. D. Dunitz, Acta Crystallogr., B38, 2218 (1982).

    CAS  Google Scholar 

  36. K. Hannewald, V. M. Stojanovic, T. J. M. Schellekens, and P. A. Bobbert, Phys. Rev. B, 69, No. 075211 (2004).

    Google Scholar 

  37. C. P. Brock and J. D. Dunitz, Acta Crystallogr., B46, 795 (1990).

    CAS  Google Scholar 

  38. S. D. Gilev, Zh. Tekhn. Fiz., 76, No. 7, 41 (2006).

    Google Scholar 

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Authors and Affiliations

  1. Kemerovo State University, Kemerovo, Russia

    Yu. N. Zhuravlev, I. A. Fedorov & M. Yu. Kiyamov

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  1. Yu. N. Zhuravlev
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  2. I. A. Fedorov
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  3. M. Yu. Kiyamov
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Correspondence to Yu. N. Zhuravlev.

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Original Russian Text Copyright © 2012 by Yu. N. Zhuravlev, I. A. Fedorov, M. Yu. Kiyamov

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 53, No. 3, pp. 425–431, May–June, 2012.

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Zhuravlev, Y.N., Fedorov, I.A. & Kiyamov, M.Y. First-principles study of the crystal structure and equation of state of naphthaline and anthracene. J Struct Chem 53, 417–423 (2012). https://doi.org/10.1134/S0022476612030018

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  • DOI: https://doi.org/10.1134/S0022476612030018

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