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Atomistic simulations of surface-supported molecular nanostructures

English title Atomistic simulations of surface-supported molecular nanostructures
Applicant Passerone Daniele
Number 116073
Funding scheme Project funding (Div. I-III)
Research institution Oberflächen, Beschichtungen und Magnetismus EMPA
Institution of higher education Swiss Federal Laboratories for Materials Science and Technology - EMPA
Main discipline Condensed Matter Physics
Start/End 01.10.2007 - 30.09.2010
Approved amount 130'550.00
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All Disciplines (2)

Condensed Matter Physics
Physical Chemistry

Keywords (13)

Electronic structure theory; Molecular dynamics simulation; surface diffusion theory; Empirical interaction potentials; Molrcular adsorption; Nanostructures; self-assembled-monolayers; atomistic simulations; surface chemistry; surface physics; van der waals interactions; molecular adsorption; force fields

Lay Summary (English)

Lay summary
Molecular devices appear as very promising for future applications in electronics, optics, sensors, and functional surfaces. However, within a technological context, it is clear that the development of future functional organic/inorganic interfaces is critically dependent on establishing a fundamental understanding of the various bonding and lateral interactions that govern the ultimate orientation, conformation and two-dimensional organization of complex molecules at a surface.
The chemical and physical properties of an adsorbed molecular nanostructure are the consequence of interplay between substrate structure and electronic structure and conformation of the adsorbed species. Control on the properties and performance of a particular molecule/substrate interface presupposes answers to the following questions:
• What is the molecular orientation and conformation at the surface?
• How do the molecules bond to the surface?
• Do the molecules self-organize at the surface to form ordered structures?
• How do these adsorption characteristics vary with coverage and temperature? The most advanced experimental tools like scanning tunneling microscopy and spectroscopy, and x-ray photoelectron diffraction are often successful in partly answering such questions. However, a theoretical basis for such beautiful experiments is often limited either by the complexity of the problem or by the lack of appropriate models for physical and chemical situations. A typical example is the role of dispersion (van der Waals) forces in molecular adsorption (particularly at metals) that still could not find a satisfactory formulation in density functional theory, although remarkable improvements have been performed in the last years.
The present project shall try to exemplify a strategy that adopts methods at different theory and length scale levels for a selected number of molecule/substrate systems.
Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants


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Associated projects

Number Title Start Funding scheme
132375 Molecular self-assemblies, their metallic substrates, and quasicrystal surfaces: a computational approach 01.10.2010 Project funding (Div. I-III)
128754 UP-IPAZIA: “UPgrade and full deployment of the Empa/Eawag computational cluster IPAZIA: towards an interdisciplinary on-site resource for computational sciences” 01.04.2010 R'EQUIP