Add time:09/28/2019         Source:infona.pl

We investigated the electronic structure of crystalline coronene within the framework of the dispersion corrected density‐functional theory (DFT‐D). We use the DFT‐D2 and DFT‐D3 methods. Utilization of the DFT‐D3 leads to a correct account of the dispersion forces, which results in a good agreement of the computed lattice parameters and cohesive energy. In the framework of DFT‐D3 the cohesive energy of crystalline coronene is 1.483 eV. Computed lattice constants and cohesive energy show good agreement with experimental data if larger van der Waals (vdW) radius for carbon is used. Based on the relaxed crystal structures, we have computed the band structure, total and deformation electron density.

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