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Published in

American Institute of Physics, The Journal of Chemical Physics, 9(138), p. 094509, 2013

DOI: 10.1063/1.4794046

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Structural and electronic properties of perylene from first principles calculations

Journal article published in 2013 by I. A. Fedorov ORCID, Y. N. Zhuravlev, V. P. Berveno
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The electronic structure of crystalline perylene has been investigated within the framework of density functional theory including van der Waals interactions. The computations of the lattice parameters and cohesive energy have good agreement with experimental values. We have also calculated the binding distance and energy of perylene dimers, using different schemes, which include van der Waals interactions.