Abstract
We report the results of Olympicene radical (C19H11) adsorption characteristics on Cu(111) obtained within the density functional framework with and without the inclusion of self-consistent van der Waals (vdW) interactions to evaluate their effects. Our calculations suggest that the vdW interactions enhance the adsorption energies, and the degree of enhancement strongly depends on the implementation. Among the considered configurations, the highest adsorption energy calculated using PBE is found to be 0.24 eV, while those obtained with the inclusion of vdW interactions are 1.32 eV (rPW86), 1.91 eV (optPBE), 2.29 eV (optB88), and 2.65 eV (optB86b). The high energetic contribution obtained using the vdW interactions correlates with the changes in the adsorption heights (from 3.4 A (PBE and rPW86) to 2.24 A (optB86b)), the change in the structural integrity of Olympicene radical upon adsorption, and the changes in the surface electronic structure. Furthermore, our calculations reveal a net charge transfer of...
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