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The mechanism of adsorption of the1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110)surface is elucidated on the basis of extensive density functional theorycalculations. This molecule, together with its perylene counterpart, PTCDA, arearchetype organic semiconductors investigated experimentally over the past 20years. We find that the bonding of the molecule to the substrate is highlysite-selective, being determined by electron transfer to the LUMO of themolecule and local electrostatic attraction between negatively charged carboxyloxygens and positively charged silver atoms in [1-10] atomic rows. Theadsorption energy in the most stable site is 0.9eV. A similar mechanism isexpected to govern the adsorption of PTCDA on Ag(110) as well.Comment: 8 pages, 4 figures, high-quality figures available upon reques

physical review. b, condensed matter and materials physics

Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Ag</mml:mi><mml:mo>(</mml:mo><mml:mn>110</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>: First-principles calculations

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