Surface properties and nucleation of linear acene crystals under growth from vapor and solution

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The paper presents the results of modeling the surface energy of the (100), (010), (001), (110) and (110) faces of linear acene crystals (naphthalene, anthracene, tetracene and pentacene) using the OPLS force field method and the density functional theory of the B3LYP/6-31G(d,p) level. The modeling was performed using the single crystal X-ray diffraction refined crystal structures of linear acenes. For anthracene, tetracene and pentacene crystals, the surface energy of the (001) face was experimentally estimated using the contact angle method. Expressions for the critical sizes of crystal nuclei in homogeneous and heterogeneous processes under conditions of growth from vapor and solution were obtained and analyzed using the classical thermodynamic approach and taking into account the anisotropy of the surface energy.

Sobre autores

V. Postnikov

Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”, Moscow, 119333 Russia

Email: postva@yandex.ru

G. Yurasik

Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”, Moscow, 119333 Russia

A. Kulishov

Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”, Moscow, 119333 Russia

N. Sorokina

Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”, Moscow, 119333 Russia

T. Sorokin

Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”, Moscow, 119333 Russia

A. Stepko

Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”, Moscow, 119333 Russia

P. Lebedev-Stepanov

Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”, Moscow, 119333 Russia

Bibliografia

  1. Постников В.А., Лясникова М.С., Кулишов А.А. и др. // ФТТ. 2019. Т. 61. С. 2322. https://doi.org/10.21883/ftt.2019.12.48544.42ks
  2. Юрасик Г.А., Кулишов А.А., Лебедев-Степанов П.В и др. // Поверхность. Рентген., синхротр. и нейтрон. исслед. 2021. № 2. С. 78. https://doi.org/10.31857/s1028096021020163
  3. Schweicher G., Olivier Y., Lemaur V. et al. // Isr. J. Chem. 2014. V. 54. P. 595. https://doi.org/10.1002/ijch.201400047
  4. Bruevich V.V., Glushkova A.V., Poimanova O.Y. et al. // ACS Appl. Mater. Interfaces. 2019. V. 11. P. 6315. https://doi.org/10.1021/acsami.8b20700
  5. Postnikov V.A., Odarchenko Y.I., Iovlev A.V. et al. // Cryst. Growth Des. 2014. V. 14. № 4. P. 1726. https://doi.org/10.1021/cg401876a
  6. Kitaigorodsky A.I., Ahmed N.A. // Acta Cryst. A. 1972. V. 28. P. 207. https://doi.org/10.1107/S0567739472000439
  7. Nabok D., Puschnig P., Ambrosch-Draxl C. // Phys. Rev. B. 2008. V. 77. P. 245316. https://doi.org/10.1103/PhysRevB.77.245316
  8. Massaro F.R., Moret M., Bruno M. et al. // Cryst. Growth Des. 2012. V. 12. P. 982. https://doi.org/10.1021/cg201458g
  9. Massaro F.R., Moret M., Bruno M. et al. // Cryst. Growth Des. 2011. V. 11. P. 4639. https://doi.org/10.1021/cg200924m
  10. Northrup J.E., Tiago M.L., Louie S.G. // Phys. Rev. B. 2002. V. 66. P. 121404(R). https://doi.org/10.1103/PhysRevB.66.121404
  11. Drummy L.F., Miska P.K., Alberts D. et al. // J. Phys. Chem. B. 2006. V. 110. P. 6066. https://doi.org/10.1021/jp054951g
  12. Ребиндер П.А., Щукин Е.Д. // УФН. 1972. Т. 108. С. 3. https://doi.org/10.3367/ufnr.0108.197209a.0003
  13. Джейкок М., Парфит Д. Химия поверхностей раздела фаз. М.: Мир, 1984. 269 с.
  14. Постников В.А., Кулишов А.А., Лясникова М.С. и др. // Кристаллография. 2021. Т. 66. С. 494. https://doi.org/10.31857/s0023476121030206
  15. Kulishov A.A., Yurasik G.A., Grebenev V.V. et al. // Crystallography Reports. 2022. V. 67. P. 1001. https://doi.org/10.1134/S1063774522060153
  16. Postnikov V.A., Kulishov A.A., Yurasik G.A. et al. // Crystals. 2023. V. 13. P. 999. https://doi.org/10.3390/cryst13070999
  17. Rigaku Oxford Diffraction: 1.171.39.46. Rigaku Corporation, Oxford, UK. 2018.
  18. Petrícek V., Dušek M., Palatinus L. // Z. Krist. 2014. V. 229. P. 345. https://doi.org/10.1515/zkri-2014-1737
  19. Palatinus L. // Acta Cryst. A. 2004. V. 60. P. 604. https://doi.org/10.1107/S0108767304022433
  20. Кулишов А.А., Юрасик Г.А., Лясникова М.С. и др. // Кристаллография. 2024. Т. 69. С. 330. https://doi.org/10.31857/S0023476124020171
  21. Юрасик Г.А., Кулишов А.А., Гиваргизов М.Е. и др. // Письма в ЖТФ. 2021. Т. 47. С. 40. https://doi.org/10.21883/pjtf.2021.23.51783.18983
  22. Tadmor R. // Langmuir. 2004. V. 186. P. 7659. https://doi.org/10.1021/la049410h
  23. Spackman P.R., Turner M.J., McKinnon J.J. et al. // J. Appl. Cryst. 2021. V. 54. P. 1006. https://doi.org/10.1107/S1600576721002910
  24. Jorgensen W.L., Maxwell D.S., Tirado-Rives J. // J. Am. Chem. Soc. 1996. V. 118. P. 10947. https://doi.org/10.1021/ja9621760
  25. Постников В.А., Кулишов А.А., Лясникова М.С и др. // Журн. физ. химии. 2021. Т. 95. С. 1101. https://doi.org/10.31857/s0044453721070220
  26. Piranej S., Turner D.A., Dalke S.M. et al. // CrystEngComm. 2016. V. 18. P. 6062. https://doi.org/10.1039/c6ce00728g
  27. Oddershede J., Larsen S. // J. Phys. Chem. A. 2004. V. 108. P. 1057. https://doi.org/10.1021/jp036186g
  28. Asher M., Angerer D., Korobko R. et al. // Adv. Mater. 2020. V. 32. P. 1908028. https://doi.org/10.1002/adma.201908028
  29. Holmes D., Kumaraswamy S., Matzger A.J. et al. // Chem. – A Eur. J. 1999. V. 5. P. 3399. https://doi.org/10.1002/(SICI)1521-3765(19991105)5:11<3399::AID-CHEM3399>3.0.CO;2-V
  30. Постников В.А., Кулишов А.А., Юрасик Г.А. и др. // Кристаллография. 2022. Т. 67. С. 652. https://doi.org/10.31857/S0023476122040130
  31. Torres-Gómez L.A., Barreiro-Rodríguez G., Galarza-Mondragón A. // Thermochim. Acta. 1988. V. 124. P. 229. https://doi.org/10.1016/0040-6031(88)87025-4
  32. Rojas A., Orozco E. // Thermochim. Acta. 2003. V. 405. P. 93. https://doi.org/10.1016/S0040-6031(03)00139-4
  33. Ribeiro da Silva M.A.V., Monte M.J.S., Santos L.M.N.B.F. // J. Chem. Thermodyn. 2006. V. 38. P. 778. https://doi.org/10.1016/j.jct.2005.08.013
  34. Roux M.V., Temprado M., Chickos J.S. et al. // J. Phys. Chem. Ref. Data. 2008. V. 37. P. 1855. https://doi.org/10.1063/1.2955570
  35. Oja V., Suuberg E.M. // J. Chem. Eng. Data. 1998. V. 43. P. 486. https://doi.org/10.1021/je970222l
  36. De Kruif C.G. // J. Chem. Thermodyn. 1980. V. 12. P. 243. https://doi.org/10.1016/0021-9614(80)90042-7
  37. Чернов А.А., Гиваргизов Е.И., Багдасаров Х.С. и др. Современная кристаллография. Т. 3. Образование кристаллов. М.: Наука, 1980. 408 с.
  38. Kaminsky W. // J. Appl. Cryst. 2007. V. 40. P. 382. https://doi.org/10.1107/S0021889807003986
  39. Щукин Е.Д., Перцов А.В., Амелина Е.А. Коллоидная химия. М.: Высшая школа, 2004. 445 с.
  40. Musumeci C., Cascio C., Scandurra A. et al. // Surf. Sci. 2008. V. 602. P. 993. https://doi.org/10.1016/j.susc.2007.12.029

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