Surface Properties and Nucleation of Linear Acene Crystals under Growth from Vapor and Solution

The results of modeling the surface energy of the (100), (010), (001), (110), and (1 $$\bar {1}$$ 0) faces of linear acene crystals (naphthalene, anthracene, tetracene, pentacene) using the OPLS force field method and density functional theory (DFT) of the B3LYP/6-31G(d,p) level are presented. 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 are obtained and analyzed using the classical thermodynamic approach, taking into account the surface energy anisotropy.