This thesis presents a study of the use of two-dimensional metal-organic systems as templates for the organization of metal atoms and clusters on surfaces. We start with a systematic characterization of the metal-organic porous networks formed on Cu(111) by polyphenyl-dicarbonitrile molecules, and of the temperature dependence of the assembly process, leading to a variety of geometrical structu...

Zintl phase compounds constitute a unique class of compounds composed of metal cations and covalently bonded multiply charged cluster anions. Potential applications of these materials in solution chemistry and thermoelectric materials have given rise to renewed interest in the search for new Zintl ions. Up to now these ions have been mostly composed of group 13, 14, and 15 post-transition metal...

Using density functional theory based calculations, we have systematically studied the equilibrium geometries, relative stabilities, and electronic and magnetic properties of Fe and Mn atoms interacting with a varying number of BO(2) moieties. These clusters are found to exhibit hyperhalogen behavior with electron affinities as high as 6.9 eV once the number of BO(2) moieties exceed the nominal...

The one-third paradigm of PBE0 density functional, PBE0-1/3, has shown to be a successful method for various properties. In this paper, the applicability of PBE0-1/3 is put into broader perspective for transition metals chemistry. As a comparative study, the performance of PBE0 and PBE0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

The magnetic measurements and resonance studies on pseudobinary cubic compounds suggest that the 3d electrons of transition metal atoms do not share a common 3d band. Although the magnetic properties of pseudobinary rare-earth (yttrium)-transition metal (T) compounds of R@kTT -3,-type have been studied generally [l] we have no information on the individual magnetic behaviour of T' and T atoms. ...

A comprehensive theoretical study of the geometries, energetics, and electronic structure of neutral and charged 3d transition metal atoms (M) interacting with benzene molecules (Bz) is carried out using density functional theory and generalized gradient approximation for the exchange-correlation potential. The variation of the metal-benzene distances, dissociation energies, ionization potentia...

The group 10 transition metal atoms Pd and Pt react with nitrogen trifluoride (NF3) forming the N-coordination M(NF3) complexes in solid neon argon matrices. isomerize to...

The review presents the results of theoretical and experimental studies structure, bonding between atoms, mechanical properties, thermal stability, oxidation corrosion resistance films based on ternary transition metal borides.

The thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs). Here we show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds.

Transition-metal single-atom catalysts present extraordinary activity per metal atomic site, but suffer from low metal-atom densities (typically less than 5 wt% or 1 at.%), which limits their overall catalytic performance. Here we report a general method for the synthesis of with high transition-metal-atom loadings up to 40 3.8 at.%, representing several-fold improvements compared benchmarks in...