Influence of dispersion interactions on the adsorption of NTCDA on Ag(110)

Document Type : Research Article

Authors

1 Chemistry department, The university of Qom,

2 Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz, Germany

3 Leibniz Institut für Polymerforschung, Hohe Straße 6, 01069 Dresden, Germany

10.22091/jaem.2023.9638.1004

Abstract

n the present work, the adsorption of 1,4,5,8-naphthalene tetracarboxylic dianhydride (NTCDA) on a (110)-oriented silver substrate is investigated with second order Møller-Plesset perturbation theory (MP2). The metal surface was modelled using rigid silver clusters of finite size, allowing to test the convergence of the optimized adsorbate geometry as a function of the size of the metal cluster. The geometry is converged for most of the substrate models, but the adsorption energy depends more severely on the size of the metal cluster. The dispersion interaction included in MP2 gives a nearly flat adsorbate geometry, whereas its lack in density functional theory (DFT) results in a bent geometry arising from strong silver-oxygen inter- actions and overlap repulsion in the central part of the molecule. Irrespective of the method used, the carboxylic oxygens interact more strongly with the substrate than the anhydride oxy- gen atoms, so that their height above the topmost substrate layer is significantly smaller. On the largest silver clusters used, MP2 converges to a height of 2.57 Å for the carbon atoms, somewhat closer than a value of 2.68 Å obtained with MP2 for the similar but larger molecule PTCDA on the same substrate orientation

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