Threshold scan of the Ne 2s-electron photoionization cross edition

The photoionization of the Ne 2s-electrons was studied from threshold to 1 eV above threshold. The technique of photon-induced fluorescence spectroscopy was applied. Pronounced structures were observed resulting from autoionization of doubly excited atomic states. A threshold cross section of 0.17 Mb was determined.

Effects of tillage on processes of organic matter sequestration

To increase the organic matter (OM) content in the soil is one main goal in arable soil management. The adoption of tillage systems with reduced tillage depth and/or frequency (reduced tillage) or of no-tillage was found to increase the concentration of soil OM compared to conventional tillage (CT; ploughing to 20-30 cm). However, the underlying processes are not yet clear and are discussed contradictorily. So far, few investigations were conducted on tillage systems with a shallow tillage depth (minimum tillage = MT; maximum tillage depth of 10 cm). A better understanding of the interactions between MT implementation and changes in OM transformation in soils is essential in order to evaluate the possible contribution of MT to a sustainable management of arable soils. The objectives of the present thesis were (i) to compare OM concentrations, microbial biomass, water-stable aggregates, and particulate OM (POM) between CT and MT soils, (ii) to estimate the temporal variability of water-stable aggregate size classes occurring in the field and the dynamics of macroaggregate (>250 µm) formation and disruption under controlled conditions, (iii) to investigate whether a lower disruption or a higher formation rate accounts for a higher occurrence of macroaggregates under MT compared to CT, (iv) to determine which fraction is the major agent for storing the surplus of OM found under MT compared to CT, and (v) to observe the early OM transformation after residue incorporation in different tillage systems simulated. Two experimental sites (Garte-Süd and Hohes Feld) near Göttingen, Germany, were investigated. Soil type of both sites was a Haplic Luvisol. Since about 40 years, both sites receive MT by a rotary harrow (to 5-8 cm depth) and CT by a plough (to 25 cm depth). Surface soils (0-5 cm) and subsoils (10-20 cm) of two sampling dates (after fallow and directly after tillage) were investigated for concentrations of organic C (Corg) and total N (N), different water-stable aggregate size classes, different density fractions (for the sampling date after fallow only), microbial biomass, and for biochemically stabilized Corg and N (by acid hydrolysis; for the sampling date after tillage only). In addition, two laboratory incubations were performed under controlled conditions: Firstly, MT and CT soils were incubated (28 days at 22°C) as bulk soil and with destroyed macroaggregates in order to estimate the importance of macroaggregates for the physical protection of the very labile OM against mineralization. Secondly, in a microcosm experiment simulating MT and CT systems with soil <250 µm and with 15N and 13C labelled maize straw incorporated to different depths, the mineralization, the formation of new macroaggregates, and the partitioning of the recently added C and N were followed (28 days at 15°C). Forty years of MT regime led to higher concentrations of microbial biomass and of Corg and N compared to CT, especially in the surface soil. After fallow and directly after tillage, a higher proportion of water-stable macroaggregates rich in OM was found in the MT (36% and 66%, respectively) than in the CT (19% and 47%, respectively) surface soils of both sites (data shown are of the site Garte-Süd only). The subsoils followed the same trend. For the sampling date after fallow, no differences in the POM fractions were found but there was more OM associated to the mineral fraction detected in the MT soils. A large temporal variability was observed for the abundance of macroaggregates. In the field and in the microcosm simulations, macroaggregates were found to have a higher formation rate after the incorporation of residues under MT than under CT. Thus, the lower occurrence of macroaggregates in CT soils cannot be attributed to a higher disruption but to a lower formation rate. A higher rate of macroaggregate formation in MT soils may be due to (i) the higher concentrated input of residues in the surface soil and/or (ii) a higher abundance of fungal biomass in contrast to CT soils. Overall, as a location of storage of the surplus of OM detected under MT compared to CT, water-stable macroaggregates were found to play a key role. In the incubation experiment, macroaggregates were not found to protect the very labile OM against mineralization. Anyway, the surplus of OM detected after tillage in the MT soil was biochemically degradable. MT simulations in the microcosm experiment showed a lower specific respiration and a less efficient translocation of recently added residues than the CT simulations. Differences in the early processes of OM translocation between CT and MT simulations were attributed to a higher residue to soil ratio and to a higher proportion of fungal biomass in the MT simulations. Overall, MT was found to have several beneficial effects on the soil structure and on the storage of OM, especially in the surface soil. Furthermore, it was concluded that the high concentration of residues in the surface soil of MT may alter the processes of storage and decomposition of OM. In further investigations, especially analysis of the residue-soil-interface and of effects of the depth of residue incorporation should be emphasised. Moreover, further evidence is needed on differences in the microbial community between CT and MT soils.

First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders of V, Mn and Fe linear chains at the equilibrium interatomic distances are non-collinear (NC) spin-density waves (SDWs) with characteristic equilibrium wave vectors q that depend on the composition and interatomic distance. The electronic and magnetic properties of these novel spin-spiral structures are discussed from a local perspective by analyzing the spin-polarized electronic densities of states, the local magnetic moments and the spin-density distributions for representative values q. Second, we investigate the stability of NC spin arrangements in Fe zigzag chains and ladders. We find that the non-collinear SDWs are remarkably stable in the biatomic chains (square ladder), whereas ferromagnetic order (q =0) dominates in zigzag chains (triangular ladders). The different magnetic structures are interpreted in terms of the corresponding effective exchange interactions J(ij) between the local magnetic moments μ(i) and μ(j) at atoms i and j. The effective couplings are derived by fitting a classical Heisenberg model to the ab initio magnon dispersion relations. In addition they are analyzed in the framework of general magnetic phase diagrams having arbitrary first, second, and third nearest-neighbor (NN) interactions J(ij). The effect of external electric fields (EFs) on the stability of NC magnetic order has been quantified for representative monoatomic free-standing and deposited chains. We find that an external EF, which is applied perpendicular to the chains, favors non-collinear order in V chains, whereas it stabilizes the ferromagnetic (FM) order in Fe chains. Moreover, our calculations reveal a change in the magnetic order of V chains deposited on the Cu(110) surface in the presence of external EFs. In this case the NC spiral order, which was unstable in the absence of EF, becomes the most favorable one when perpendicular fields of the order of 0.1 V/Å are applied. As a final application of the theory we study the magnetic interactions within monoatomic TM chains deposited on graphene sheets. One observes that even weak chain substrate hybridizations can modify the magnetic order. Mn and Fe chains show incommensurable NC spin configurations. Remarkably, V chains show a transition from a spiral magnetic order in the freestanding geometry to FM order when they are deposited on a graphene sheet. Some TM-terminated zigzag graphene-nanoribbons, for example V and Fe terminated nanoribbons, also show NC spin configurations. Finally, the magnetic anisotropy energies (MAEs) of TM chains on graphene are investigated. It is shown that Co and Fe chains exhibit significant MAEs and orbital magnetic moments with in-plane easy magnetization axis. The remarkable changes in the magnetic properties of chains on graphene are correlated to charge transfers from the TMs to NN carbon atoms. Goals and limitations of this study and the resulting perspectives of future investigations are discussed.