An extended Zinti principle is discussed for framework structures of ternary metal chalcogenides, pnictides and hydrides with tetrahedral and planar coordination of transition metal atoms. Their bonding can be characterized by the magnetic moments measured by susceptibilities and neutron diffraction. The experimental results are compared with crystal field splittings obtained by calculations ba...

In the last few years, transition metal-mediated reactions have joined the toolbox of chemists working in the field of fluorination for Life-Science oriented research. The successful execution of transition metal-catalyzed carbon-fluorine bond formation has become a landmark achievement in fluorine chemistry. This rapidly growing research field has been the subject of some excellent reviews. Ou...

By using laser ablation of the mixtures of a transition metal (M: Ti, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag) plus lead, M/Pb binary cluster anions were observed except for Zn, and the number of transition metal atoms contained in the binary clusters is at most 4. This behavior is different from that reported previously for M/Ge binary clusters. The experiments indicate that it is also very difficu...

The first example for an endohedral transition-metal atom (Ru) sequestered in a seven-coordinate surrounding of rare-earth metal atoms (Pr) has been found for {RuPr3}Cl3. The monocapped trigonal prisms of Pr atoms share two rectangular faces, forming a zigzag chain with Ru-Ru distances of 308 pm. Intracluster bonding is dominated by Ru-Pr bonding with very little Ru-Ru bonding.

Yasushi Shibuta*, Shigeo Maruyama Department of Materials Engineering, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Department of Mechanical Engineering, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Abstract A classical multi-body potential for transition metal carbide cluster is developed in the form of the bond-order type potential function. T...

The kinetic relevance and rates of elementary steps involved in C−C bond hydrogenolysis for isobutane, neopentane, and 2,3-dimethylbutane reactants were systematically probed using activation enthalpies and free energies derived from density functional theory. Previous studies showed that C−C cleavage in alkanes occurs via unsaturated species formed in fast quasi-equilibrated C−H activation ste...

Transition metal atoms are one of the key ingredients in the formation of functional 2D metal organic coordination networks. Additionally, the co-deposition of metal atoms can play an important role in anchoring the molecular structures to the surface at room temperature. To gain control of such processes requires the understanding of adsorption and diffusion properties of the different transit...

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...

The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...