Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag(110): First-principles calculations

Abstract

The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its perylene counterpart, PTCDA, are archetype organic semiconductors investigated experimentally over the past 20 years. We find that the bonding of the molecule to the substrate is highly site-selective, being determined by electron transfer to the LUMO of the molecule and local electrostatic attraction between negatively charged carboxyl oxygens and positively charged silver atoms in [1-10] atomic rows. The adsorption energy in the most stable site is 0.9eV. A similar mechanism is expected to govern the adsorption of PTCDA on Ag(110) as well.

arXiv comment8 pages, 4 figures, high-quality figures available upon request

References in corpus (5)

• Separable Dual Space Gaussian Pseudo-potentials
• Van der Waals Density Functional for General Geometries
• Dipole formation at metal/PTCDA interfaces: Role of the Charge Neutrality Level
• Barrier formation at metal/organic interfaces: dipole formation and the Charge Neutrality Level
• Polymers near Metal Surfaces: Selective Adsorption and Global Conformations

Cited by in corpus (1)

• Comparison of the periodic slab approach with the finite cluster ansatz for metal-organic interfaces at the example of PTCDA on Ag(110)