Interplay between electron transport and magnetism phenomena at the single molecule level

• Applicant: Dr. Alexei Bagrets
• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2012 to 2015
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 202797530

• Final Report Year: 2015

Final Report Abstract

Molecular Spintronics raises a challenge to exploit both the electron’s charge and spin for transmission and processing information in molecule-based devices. To pursue this ambitious goal, within the funded project computational methods based on density functional theory have been further developed and implemented into authorial electron transport simulation toolbox AITRANSS. The package has been employed to explore electron transport and magnetism phenomena in experimentally relevant molecular systems. Examples of research topics addressed within the project are (but not limited to) magnetoresistance effect through organic molecules, a self-organization process of the formation of oligomeric C58 chains on a Au surface, Kondo effect in copper-phtalocyanine and binuclear metal-organic complexes, as well as mesoscopic current patterns and orbital magnetism induced by applied voltages in functionalized graphene flakes. We believe that above studies may be of importance to guide the rational design of future moleculebased materials for microelectronics applications.

Publications

• Single Molecule Magnetoresistance with Combined Antiferromagnetic and Ferromagnetic Electrodes, Nano Letters 12, 5131–5136 (2012)
  Bagrets, Alexei; Schmaus, Stefan; Jaafar, Ali; Kramczynski, Detlef; Yamada, Toyo Kazu; Alouani, Mébarek; Wulfhekel, Wulf & Evers, Ferdinand
  
• Spintronics with single molecules, 12th IEEE Conference on Nanotechnology, Birmingham (IEEE, New York, 2012)
  W. Wulfhekel, T. Miyamachi, S. Schmaus, T. K. Yamada, A. F. Takacs, A. Bagrets, F. Evers, T. Balashov, M. Gruber, V. Davesne, M. Bowen, E. Beaurepaire
  
• Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C-58-dimers on Au(111), Phys. Chem. Chem. Phys. 15, 6684–6690 (2013)
  Wilhelm, Jan; Walz, Michael; Stendel, Melanie; Bagrets, Alexei & Evers, Ferdinand
  
• Atomically Wired Molecular Junctions: Connecting a Single Organic Molecule by Chains of Metal Atoms, Nano Letters, 13, 1956–1961 (2013)
  Yelin, Tamar; Vardimon, Ran; Kuritz, Natalia; Korytár, Richard; Bagrets, Alexei; Evers, Ferdinand; Kronik, Leeor & Tal, Oren
  
• C-58 on Au(111): A scanning tunneling microscopy study, J. Chem. Phys. 138, 104703 (2013)
  Bajales, Noelia; Schmaus, Stefan; Miyamashi, Toshio; Wulfhekel, Wulf; Wilhelm, Jan; Walz, Michael; Stendel, Melanie; Bagrets, Alexej; Evers, Ferdinand; Ulas, Seyithan; Kern, Bastian; Böttcher, Artur & Kappes, Manfred M.
  
• Spin-Polarized Electron Transport Across Metal-Organic Molecules: A Density Functional Theory Approach, J. Chem. Theo. Comput. 9, 2801–2815 (2013)
  Bagrets, Alexei
  
• Transport properties of individual C-60-molecules, J. Chem. Phys. 139, 234701 (2013)
  Géranton, G.; Seiler, C.; Bagrets, A.; Venkataraman, L. & Evers, F.
  
• Ab Initio Transport Calculations for Single-Atom Copper Junctions in the Presence of Hydrogen Chloride, J. Phys. Chem. C 118, 28252–28257 (2014)
  Schnäbele, Paul; Korytár, Richard; Bagrets, Alexei; Roman, Tanglaw; Schimmel, Thomas; Groß, Axel & Evers, Ferdinand
  
• Electron-Vibration Interaction in the Presence of a Switchable Kondo Resonance Realized in a Molecular Junction, Phys. Rev. Lett. 113, 236603 (2014)
  Rakhmilevitch, D.; Korytár, R.; Bagrets, A.; Evers, F. & Tal, O.
  
• Kondo effect in binuclear metal-organic complexes with weakly interacting spins, Phys. Rev. B 91, 195424 (2015)
  Zhang, L.; Bagrets, A.; Xenioti, D.; Korytár, R.; Schackert, M.; Miyamachi, T.; Schramm, F.; Fuhr, O.; Chandrasekar, R.; Alouani, M.; Ruben, M.; Wulfhekel, W. & Evers, F.