Untersuchung von Eisen und St?hlen

Ohne Zusammenfassung     

Computational quantum magnetism: Role of noncollinear magnetism

We are witnessing today a golden age of innovation with novel magnetic materials and with discoveries important for both basic science and device applications. Computation and simulation have played a key role in the dramatic advances of the past and those we are witnessing today. A goal-driving computational science—simulations of every-increasing complexity of more and more realistic models has been brought into greater focus with greater computing power to run sophisticated and powerful software codes like our highly precise full-potential linearized augmented plane wave (FLAPW) method. Indeed, significant progress has been achieved from advanced first-principles FLAPW calculations for the predictions of surface/interface magnetism. One recently resolved challenging issue is the role of noncollinear magnetism (NCM) that arises not only through the SOC, but also from the breaking of symmetry at surfaces and interfaces. For this, we will further review some specific advances we are witnessing today, including complex magnetic phenomena from noncollinear magnetism with no shape approximation for the magnetization (perpendicular MCA in transition-metal overlayers and superlattices; unidirectional anisotropy and exchange bias in FM and AFM bilayers; constricted domain walls important in quantum spin interfaces; and curling magnetic nano-scale dots as new candidates for non-volatile memory applications) and most recently providing new predictions and understanding of magnetism in novel materials such as magnetic semiconductors and multi-ferroic systems.     

Multi-scale theoretical study of support effect on sintering dynamics of Pt

The capability of theoretical durability studies to offer an efficient alternative methodology for predicting the potential performance of catalysts has improved in recent years. In this regard, multi-scale theoretical methods for predicting sintering behavior of Pt on various catalyst supports are being developed. Various types of Pt diffusions depending on support were confirmed by the micro-scale ultra accelerated quantum chemical molecular dynamics (UA-QCMD) method. Moreover, macro-scale sintering behavior of Pt/γ-Al₂O₃, Pt/ZrO₂ and Pt/CeO₂ catalysts were studied using a developed 3D sintering simulator. Experimental results were well reproduced. While Pt on γ-Al₂O₃ sintered significantly, Pt on ZrO₂ sintered slightly and Pt on CeO₂ demonstrated the highest stability against sintering.     

Normal-phase HPLC separation of possible biosynthetic intermediates of pheophytin a and chlorophyll a'.

Normal-phase HPLC conditions have been developed for separating the C17(3) isoprenoid isomers, which are expected to be formed as biosynthetic intermediates of chlorophyll (Chl) a, Chl a' (C13(2)-epimer of Chl a), pheophytin (Pheo) a and protochlorophyll (PChl). The application of these conditions to pigment composition analysis of greening etiolated barley leaves allowed us to detect, for the first time, the C17(3) isomers of Chl a', a possible constituent of the primary electron donor of photosystem (PS) I, P700, and those of Pheo a, the primary electron acceptor of PS II, in the very early stage of greening. The C17(3) isomer distribution patterns were approximately the same between Chl a and Chl a', but significantly different between Pheo a and Chl a', probably reflecting the similarity and difference, respectively, in the biosynthetic pathways of these pigment pairs.     

Conductive Nanoscopic Fibrous Assemblies Containing Helical Tetrathiafulvalene Stacks

Tetrathiafulvalenes (TTF) S‐TTF and R‐TTF having four chiral amide end groups self‐organize into helical nanofibers in the presence of 2,3,5,6‐tetrafluoro‐7,7′,8,8′‐tetracyano‐p‐quinodimethane (F₄TCNQ). The intermolecular hydrogen bonding among chiral amide end groups and the formation of charge‐transfer complexes results in a long one‐dimensional supramolecular stacking, and the chirality of the end groups affects the molecular orientation of TTF cores within the stacks. Electronic conductivity of a single helical nanoscopic fiber made of S‐TTF and F₄TCNQ is determined to be (7.0±3.0)×10^?4 S cm^?1 by point‐contact current‐imaging (PCI) AFM measurement. Nonwoven fabric composed of helical nanofibers shows a semiconducting temperature dependence with an activation energy of 0.18 eV.