American Institute of Physics, The Journal of Chemical Physics, 9(138), p. 094509, 2013
DOI: 10.1063/1.4794046
Full text: Download
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.