Journal
PHYSICAL REVIEW B
Volume 77, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.77.245316
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The intermolecular bonding properties of the oligoacene, oligophenylene, and oligothiophene series are addressed by density-functional theory, including nonlocal correlations, to account for the van der Waals interactions. The excellent agreement of our ab initio cohesive energies with available experimental data enables us to predict the surface energies, which are a prerequisite for understanding thin-film growth, and the resulting film morphologies of these complex anisotropic molecular crystals.
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