Structural and electronic properties of perylene from first principles calculations
I. A. FedorovKemerovo State University 1 Physics Faculty, , Kemerovo 650043, RussiaYu. N. ZhuravlevKemerovo State University 1 Physics Faculty, , Kemerovo 650043, RussiaV. P. BervenoInstitute of Coal Chemistry and Material Science 2 , SB RAS, Sovetsky 18, 650099 Kemerovo, Russia
2013en
ABI
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.
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