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Functional Molecules on Surfaces:
New Building Blocks for Nano-Spintronics

CECAM/Psi-k Workshop 2012

October 2nd - 4th, 2012

Location: Gustav-Stresemann-Institut, Bonn, Germany


Deadline for registration, abstract submission, and accommodation postponed to: Sunday, 15 July 2012



Spin-dependent effects and interactions play a very significant role in current research in nanoscience. The study of the electron spin degrees of freedom at the molecular scale has conveyed an increasing attention both from fundamental and technological points of view. Much effort is devoted nowadays to the integration of novel functional metalorganic molecules with tailored electronic and magnetic properties into traditional solid-state nano-electronic devices. Such a integration faces several major challenges. First, the molecules must be addressable by external stimuli in order to function as working molecular spintronic devices. Second, to be technologically appealing, the molecules must be organized on solid surfaces or wired to metal electrodes in a controlled fashion.  Third, scanning probe microscopy or sinchrotron radiation techniques, which are key experimental tools due to their capability to address (and manipulate) molecules with unprecedented accuracy, require comparison with reliable electronic structure calculations for an unambiguous interpretation and understanding of their experimental data. The theoretical characterization of the above issues is clearly a fundamental step that the scientific community is facing. A correct description of the complex atomic, electronic, and magnetic structure, their energy barriers and the response to external stimuli of the systems requires the use of accurate, yet feasible from the computational point of view, methodologies, which represent a real challenge for today’s theoretical, simulation and computational research.




This Workshop represents a novel and timely effort that aims to bring together leading theoretical scientists working in the above fields and meets the urge to integrate more tightly the computational chemistry and computational physics communities, historically prone to tackle different, and from time to time divergent, research pathways. Few key experimentalists involved in the synthesis of novel functional magnetic molecules and in the study of molecule-surface systems by scanning probe and synchrotron radiation experiments have been also invited, in order to set the stage and frame of challenges.


Topics addressed by the Workshop:

  • DFT and ab-initio quantum chemistry study of magnetic molecules.
  • Structural, electronic, magnetic and transport properties of functional molecules on surfaces.
  • van der Waals interactions and novel methods for the correct calculation of molecular orbitals-metal levels alignment.
  • Modification of the molecular properties by external stimuli
  • Experimental studies of molecule-surface systems by scanning probe and synchrotron radiation experiments.



Dr. Valerio Bellini (Institute of Nanoscience - S3 - CNR, Modena, Italy)

Dr. Nicolae Atodiresei (Peter Grünberg Institute (PGI-1) and Quantum Theory of Materials (IAS-1), Forschungszentrum Jülich, Jülich , Germany)

Dr. Paolo Ferriani (Institute of Theoretical Physics and Astrophysics University of Kiel, Kiel, Germany, Germany)

Prof. Stefan Blügel (Peter Grünberg Institute (PGI-1) and Quantum Theory of Materials (IAS-1), Forschungszentrum Jülich, Jülich , Germany)


Financial Support:

Psi-k network



Important dates:

Deadline for registration and abstract submission: Sunday, 15 July 2012

Deadline for accommodation reservation: Monday, 9 July 2012


Reimbursement of Travel Expenses

 Reimbursement of Travel Expenses (PDF, 16 kB)