In order to study the finite temperature behavior of magnetic nanoparticles a novel Monte Carlo method has been developed. The energy of a new trial configuration during the simulation is calculated directly from the expansion of the band energy avoiding a set up of an a priori Heisenberg-type model. The electronic structure of the cluster is determined by means of the embedded-cluster Green’s ...

Copper(II) complexes with 2,3,4-trimethoxybenzoic acid (H234-tmbz) and 2,4,6-trimethoxybenzoic (H246-tmbz), [Cu2(234-tmbz)4(H2O)2] (6) [Cu(246-tmbz)2(µ-H2O)2(H2O)2]n (7), were synthesized characterized by elemental analysis, infrared UV-vis spectra temperature dependence of magnetic susceptibilities (1.9–300 K). The X-ray crystal structures revealed that the former 6 is a dinuclear cluster havi...

Mass spectrometry experiments show an exceptionally weak bonding between Si7Mn(+) and rare gas atoms as compared to other exohedrally transition metal (TM) doped silicon clusters and other SinMn(+) (n = 5-10) sizes. The Si7Mn(+) cluster does not form Ar complexes and the observed fraction of Xe complexes is low. The interaction of two cluster series, SinMn(+) (n = 6-10) and Si7TM(+) (TM = Cr, M...

The pre-peak in the x-ray-absorption near-edge structure ~XANES! of CuFeS2 is studied by exploring the associated photoelectron probability density as well as by investigating the cluster size effect. All significant features of the Cu, Fe, and S K-edge experimental spectra and of the S L2,3-edge spectrum are successfully reproduced by the real-space multiple-scattering ~RSMS! calculations with...

We report the instantaneous decomposition of the small molecular gold cluster, Au25SG18 (SG-glutathione thiolate) in the presence of externally added chloroaurate ions resulting in the instantaneous formation of the insoluble gold–glutathione polymer. The rate of decomposition, however, was much slower for the metal ions such as Ag, Fe, Cu, Ni, Cd, Zn and Sr. This chemical reactivity is shown t...

We report a {Cu16} embedded within a {W44} cluster containing four cubane-like [Cu4O4] units within an isopolyoxotungstate (isoPOT) in a {Na4Cu4[(H2W11O38) (CH3COO)(OH)3]}4·88H2O (1) and a polyanion Cu-linked {W11} chain Na6Cu2[(H2W11O38)(CH3COO)(OH)]·26H2O (2). Electronically, the redox properties show that both compounds 1 and 2 undergo irreversible reductions resulting in the demetalation of...

Magnetic anisotropy and magnetization dynamics of rare earth Gd atoms and dimers on Pt(111) and Cu(111) were investigated with inelastic tunneling spectroscopy. The spin excitation spectra reveal that giant magnetic anisotropies and lifetimes of the excited states of Gd are nearly independent of the supporting surfaces and the cluster size. In combination with theoretical calculations, we argue...

Multiple scattering theory based on a cluster model is used to simulate full-hemispherical X-ray photoelectron diffraction measure ments in order to verify how state of the art multiple scattering simulations are able to reproduce the experiment. This approach applied to the Cu(111) surface for two different photoelectron kinetic energies. Differences and similarities between single and multip ...

The effect of minor additions of Gd and Sm on the glass-forming ability (GFA) of Cu-Zr-Al alloys is investigated here. The rationale for these additions is the fact that the atomic size distribution can increase GFA by changing the topology of the alloy as a function of cluster stability, which is tied to the electronegativity and ionic and covalent nature of alloys. Ingots with nominal composi...