Dynamic Mechanical Behaviour of Organic Molecular Crystals. I

Excitons in Organic Molecular Crystals

Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals

̈ 1, 2 ́ 3 GYORGY G. FERENCZY, GABOR I. CSONKA, ́ ́ ́ 4 ́ ́ ́ 5 GABOR NARAY-SZABO, JANOS G. ANGYAN 1 Chemical Works of Gedeon Richter Ltd., P.O. Box 27, H-1475 Budapest, Hungary 2 Department of Chemical Information Technology, Technical University of Budapest, Szent Gellert ter ́ ́ 4, H-1111 Budapest, Hungary 3 Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary ...

Effect of Defects on Mechanical Properties of Graphene under Shear Loading Using Molecular Dynamic Simulation

Graphene sheet including single vacancy, double vacancy and Stone-Wales with armchair and zigzag structure was simulated using molecular dynamics simulation. The effect of defects on shear’s modulus, shear strength and fracture  strain was investigated. Results showed that these shear properties reduce when the degrees of all kinds of defects increase. The dangling bond in SV and DV defected gr...

Modelling temperature-dependent properties of polymorphic organic molecular crystals

We present a large-scale study of the temperature-dependence of structures, free energy differences and properties of polymorphic molecular organic crystals. Lattice-vibrational Gibbs free energy differences between 475 pairs of polymorphs of organic molecular crystals have been calculated at 0 K and at their respective melting points, using a highly accurate anisotropic multipole-based force f...

Coherent Phonon Wavepackets in Quasi-1D Organic Molecular Crystals

Organic thin films with semiconducting properties have recently attracted large interest due to novel device possibilities like organic LED, lasers, and solar cells. Particularly attractive for applications are molecules which form quasi-1D crystals: Here, the strong orbital overlap between neighboring molecules favors the generation and transport of charge carriers. However, the phonon propert...