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RAS PhysicsКристаллография Crystallography Reports

  • ISSN (Print) 0023-4761
  • ISSN (Online) 3034-5510

SURFACE PROPERTIES AND NUCLEATION OF LINEAR ACENE CRYSTALS UNDER GROWTH FROM VAPOR AND SOLUTION

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PII
S30345510S0023476125050077-1
DOI
10.7868/S3034551025050077
Publication type
Article
Status
Published
Authors
V.A. Postnikov
  • Affiliation: Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”
G.A. Yurasik
  • Affiliation: Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”
A.A. Kulishov
  • Affiliation: Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”
N.I. Sorokina
  • Affiliation: Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”
T.A. Sorokin
  • Affiliation: Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”
A.S. Stepko
  • Affiliation: Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”
P.V. Lebedev-Stepanov
  • Affiliation: Shubnikov Institute of Crystallography of the Kurchatov Complex Crystallography and Photonics of the NRC “Kurchatov Institute”
Volume/ Edition
Volume 70 / Issue number 5
Pages
767-782
Abstract
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.
Keywords
Date of publication
30.04.2025
Year of publication
2025
Number of purchasers
0
Views
21

References

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