Structural and electronic properties of perylene from first principles calculations

Structural and electronic properties of perylene from first principles calculations

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 bind...

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Veröffentlicht in:The Journal of chemical physics 2013-03, Vol.138 (9), p.094509-094509
Hauptverfasser: Fedorov, I A, Zhuravlev, Y N, Berveno, V P
Format: Artikel
Sprache:eng
Schlagworte:
Electrons
Molecular Structure
Perylene - chemistry
Quantum Theory
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4794046