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

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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.

About the authors

V. A. 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. A. Yurasik

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

A. A. Kulishov

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

N. I. Sorokina

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

T. A. Sorokin

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

A. S. Stepko

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

P. V. Lebedev-Stepanov

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

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