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

Alkauskas, A. and Baratoff, A. and Bruder, C.. (2006) Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag(110) : first-principles calculations. Physical Review B, Vol. 73, H. 16 , 165408, 6 S..

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Official URL: http://edoc.unibas.ch/dok/A5252829

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Abstract

The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its perylene counterpart 3,4,9,10-perylene-tetracarboxylic-dianhydride (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 lowest unoccupied molecular orbital of the molecule and local electrostatic attraction between negatively charged carboxyl oxygens and positively charged silver atoms in [1(1) over bar 0] atomic rows. The adsorption energy in the most stable site is 0.9 eV. A similar mechanism is expected to govern the adsorption of PTCDA on Ag(110) as well.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Theoretische Physik (Bruder)
UniBasel Contributors:Bruder, Christoph
Item Type:Article, refereed
Article Subtype:Research Article
Bibsysno:Link to catalogue
Publisher:American Institute of Physics
ISSN:0163-1829
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Mar 2012 14:25
Deposited On:22 Mar 2012 13:48

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