Atomic coordinates for: Competition between charge and energy transfer in 0D/2D nanographene‑graphene heterojunctions

The dataset presents the figures and raw data related to the publication M. Wlazło, M. Langer, O. Semchuk, S. Osella, “Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions” Theor. Chem. Acc. 2025, 144, 14.Full geometry optimizations of the atomic coordinates of the six model heterojunctions were performed with first-principles calculations using planewave DFT implemented in VASP (the usage of the open source Quantum Espresso is also available). In a first optimization step, both ionic positions and cell shape was allowed to relax, and in the final one, only the z‑coordinates of ionic positions of the NG were allowed to be optimized until forces acting on atoms were lower than the 0.02 eV/Å threshold. A vacuum layer of 15 Å was considered along the z-direction to avoid spurious interactions between the images of the (nano)graphene layers due to the periodic boundary conditions. The electronic exchange and correlation effects were treated by the Perdew−Burke−Ernzerhof (PBE) functional with PAW-type pseudopotentials. PBE-D3(BJ) theory level was applied to take into account the vdW interactions. The planewave basis set cutoff of 500 eV was used, and Brillouin zone integration scheme on a 2×2×1 k-point grid.