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First principle calculations of the phonons of graphene‐h‐BN heterostructures are presented and compared to those of the constituents. It is shown that AA and AB′ stacking are not only energetically less favoured than AB but also dynamically unstable. Low energy flat phonon branches of h‐BN character with out of plane displacement have been identified and their coupling to electrons in graphene has...
The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO is analyzed with the help of a tight-binding (TB) fit. The anisotropy is shown to be intimately related to the herringbone structure.
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