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Die Arbeit wissenschaftlicher Bibliotheken setzt eine klare Orientierung an Nutzeranforderungen voraus. Die Weiterentwicklung der Dienstleistungsangebote erfordert präzise Definitionen der Bedürfnisse in Lehre und Forschung, die sich nur mit der wissenschaftlichen Community finden lassen. Die Jahrestagung der Gesellschaft für Musikforschung bot Gelegenheiten für diesen Austausch: das „Forum Virtuelle Fachbibliothek Musikwissenschaft“, den Roundtable „Musikgeschichtliche Quellen digital“ und den „SLUB-Tag“.

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The development of new electronic devices requires the design of novel materials since the existing technologies are not suitable for all applications. In recent years, semiconducting polymers (SCPs) have evolved as fundamental components for the next generation of costumer electronics. They provide interesting features, especially flexibility, light weight, optical transparency and low-cost processability from solution. The research presented in this thesis was devoted to theoretical studies of donor-acceptor (DA) copolymers formed by electron-deficient 3,6-(dithiophene-2-yl)-diketopyrrolo[3,4-c]pyrrole (TDPP) and different electron-rich thiophene compounds. This novel type of SCPs has received a lot of attention due to experimental reports on very good electronic properties which yielded record values for organic field-effect transistor applications. In order to get a deeper understanding of the structural and electronic properties, the main objective of this work was to study this material type on the atomic scale by means of electronic structure methods. For this, density functional theory (DFT) methods were used as they are efficient tools to consider the complex molecular structure. This work comprises three main parts: a comparative study of the structural and the electronic properties of TDPP based DA polymers obtained by means of different theory levels, the calculation of the intermolecular charge transfer between pi-pi stacked DA polymer chains based on the Marcus transfer theory and investigations of molecular p-doping of TDPP based DA polymers. For the first, DFT using different functionals was compared to the density functional based tight binding (DFTB) method, which is computationally very efficient. Although differences in structural properties were observed, the DFTB method was found to be the best choice to study DA polymers in the crystalline phase. For the second, correlations between the molecular structure and the reorganization energy are found. Moreover, the dependency of the electronic coupling element on the spatial shape of the frontier orbitals is shown. Furthermore, a Boltzmann-type statistical approach is introduced in order to enable a qualitative comparison of different isomers and chemical structures. For the last part, the p-doping properties of small, multi-polar dopant molecules with local dipole provided by cyano groups were investigated theoretically and compared with experimental observations. The one with the strongest p-doping properties was studied in this work for the first time on a theoretical basis. Comparing these different p-dopants, rich evidence was found supporting the experimentally observed doping strength.

Ab initio calculations of the electronic structure of freestanding Cu and Na nanowires with a diameter of few atoms are presented. The calculations are based on density functional theory in local density approximation using a Screened Korringa-Kohn-Rostoker-Green's function method. The method was extended for the description of quasi-onedimensional systems. Translational invariance in direction of the wire is assumed. The dependence of the bandstructure and the density of states from thickness and shape of the cross-section is discussed. The quantum confinement of the eigenstates is analysed. By comparing the results of the Na and Cu wires, the influence of the d-electrons is shown. Based on the Landauer theory of transport the conductance is obtained within a Green's function formalism. The numerical description of the conductance is tested for ideal translationally invariant Na and Cu wires. The influence of substitutional transition metal impurities on the electronic structure and the conductance of the 2x2 Cu wire is studied. A spin-dependent discussion is given for magnetic impurities. / Es werden ab initio Berechnungen der elektronischen Struktur freistehender Na- und Cu-Nanodrähte mit einem Durchmesser von wenigen Atomen präsentiert. Für die Berechnung wird eine Screened Korringa-Kohn-Rostoker-Grennsche Funktionsmethode genutzt, die auf der Spindichtefunktionaltheorie in lokaler-Spindichtenäherung basiert. Diese Methode wurde für die Beschreibung von quasieindimensionalen Systemen erweitert. Die Drähte werden als translationsinvariant in Drahtrichtung beschrieben. Es wird die Abhängigkeit der Bandstruktur und der Zustandsdichte von der Dicke und der Form des Querschnitts diskutiert. Das Quantenconfinement der Eigenzustände wird analysiert. Durch den Vergleich der Resultate für den Na- und den Cu-Draht kann der Einfluss der d-Elektronen gezeigt werden. Ausgehend von der Landauer-Theorie des Transports wird der Leitwert im Rahmen eines Greenschen Funktions-Formalismus berechnet. Diese neue numerische Beschreibung des Leitwertes wird an idealen translationsinvarianten Drähten getestet. Es wird der Einfluss von substitutionellen 3d-Übergangsmetall-Störungen auf die elektronische Struktur und auf den Leitwert von 2x2-Cu-Drähten studiert. Im Fall magnetischer Defekte wird dieser Einfluss spinabhängig diskutiert.

Electronic systems of the future require a very high bandwidth communications infrastructure within the system. This way the massive amount of compute power which will be available can be inter-connected to realize future powerful advanced electronic systems. Today, electronic inter-connects between 3D chip-stacks, as well as intra-connects within 3D chip-stacks are approaching data rates of 100 Gbit/s soon. Hence, the question to be answered is how to efficiently design the communications infrastructure which will be within electronic systems. Within this paper approaches and results for building this infrastructure for future electronics are addressed.

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We report the use of imidazolium based tunable aryl alkyl ionic liquids (TAAILs) as solvents in the Mizoroki–Heck reaction. Different commercially available palladium sources, inorganic bases, TAAILs and reaction conditions were tested for the synthesis of trans-stilbene using bromobenzene and styrene. A variety of different stilbene derivatives were synthesized with exclusive formation of the (E)-isomers and isolated yields up to 97%. We were able to optimize the reaction conditions using only 0.25 mol% of Pd(OAc)2 as the catalyst and a reaction time of 4 hours. No additional ligands or additives are used in the reaction. The catalytic system using TAAILs achieved higher yields than commercially available imidazolium and phosphonium ionic liquids, demonstrating the potential of tailored ionic liquids as a reaction medium for the Mizoroki– Heck reaction.

Topological insulators (TIs) are semiconductors with protected electronic surface states that allow dissipation-free transport. TIs are envisioned as ideal materials for spintronics and quantum computing. In Bi14Rh3I9, the first weak 3D TI, topology presumably arises from stacking of the intermetallic [(Bi4Rh)3I]2þ layers, which are predicted to be 2D TIs and to possess protected edge-states, separated by topologically trivial [Bi2I8]2+ octahedra chains. In the new layered salt Bi12Rh3Cu2I5, the same intermetallic layers are separated by planar, i.e., only one atom thick, [Cu2I4]2- anions. Density functional theory (DFT)-based calculations show that the compound is a weak 3D TI, characterized by Z2 ¼ ð0; 0001Þ, and that the topological gap is generated by strong spin–orbit coupling (Eg,calc.~ 10 meV). According to a bonding analysis, the copper cations prevent strong coupling between the TI layers. The calculated surface spectral function for a finite-slab geometry shows distinct characteristics for the two terminations of the main crystal faces 〈001〉, viz., [(Bi4Rh)3I]2þ and [Cu2I4]2-. Photoelectron spectroscopy data confirm the calculated band structure. In situ four-point probe measurements indicate a highly anisotropic bulk semiconductor (Eg,exp.¼ 28 meV) with pathindependent metallic conductivity restricted to the surface as well as temperatureindependent conductivity below 60 K.