FOR 1700 - Ground- and excited-state properties of substrate-supported nanowires calculated from first principles

The proposed subproject explores in microscopic detail the intertwinement of structural, vibrational and electronic properties of prototypical metal-induced atomic-scale nanowires formed on semiconductor substrates. In particular we are interested in the thermodynamics of these wires, their spin structure and the time evolution of their structural ...

Duration: 11/2012 - 12/2020

Funded by: DFG

FOR 1700 - Metallic Nanowires II - Metallic nanowires on the atomic scale: Electronic and vibrational coupling in real world systems

The central topic of this Research Unit is the exploration and identification of physical scenarios with one-dimensional properties under explicit consideration of 2D and 3D coupling, their control and their manipulation. It was chosen for obvious reasons: The attractive special properties of ideal one-dimensional (1D) electronic systems such as ...

Duration: 01/2012 - 12/2022

Funded by: DFG

Synthesis of covalently bonded molecular nano-architectures on surfaces modeled from first-principles

Duration: 01/2011 - 12/2013

Funded by: DFG

FOR 1405: Dynamics of Electron Transfer Processes within Transition Metal Sites in Biological and Bioinorganic Systems

Structures and reactivities of chemical substances are highly affected by charge distributions. This appraisal holds not only for synthetic systems but for metallobiomolecules as well. Hence, transfer of charge density within these systems should result in structural changes on a molecular as well as on an atomic level and thus is predestinated to ...

Duration: 01/2011 - 12/2017

Funded by: DFG

FOR 1405 - Theoretical Modeling of Bioinorganic Copper Complexes

Within this project we explore computationally the ground- and excited-state properties of copper-based biomimetic complexes synthesized in SP3 (bis--oxo and -2:2-peroxo dicopper complexes), SP4 (CuA model complexes) and SP5 (Type Zero model complexes). The calculations are mainly based on density functional theory (DFT). Excited electronic states ...

Duration: 01/2011 - 12/2017

Funded by: DFG

SPP 1391 - Ultrafast spatially-inhomogeneous optical nonlinearities of metal nanostructures analyzed by ab-initio based Maxwell-Bloch equations

Duration: 01/2009 - 12/2014

Funded by: DFG

Density functional theory calculations of lithium niobate surfaces and interfaces with III-nitrides

Duration: 01/2008 - 12/2012

Funded by: DFG

Defect complexes in GaN - Preparation, characterisation and ab-initio modelling

Duration: 01/2008 - 12/2012

Funded by: DFG

Substrate-supported atomic-scale In nanowires: Structure, phase transition and spectroscopic properties

Duration: 01/2007 - 12/2010

Funded by: DFG

Substrate-modified molecular interactions analysed from first-principles calculations

Ziel des beantragten Projekts ist die tiefgründige Analyse und das generelle Verst?ndnis der Wechselwirkungen zwischen organischen Molekülen auf Festk?peroberfl?chen im Hinblick auf die Aufkl?rung molekularer Selbstorganisations- und Ordnungsph?nomene. Experimentell gut untersuchte Adsorptionsstrukturen von DNS-Basen und kleine Aminos?uren auf ...

Duration: 01/2006 - 12/2010

Funded by: DFG