Search

Abstract: We investigate the calculation of the magnetic form factors of nano-objects with complex geometrical shapes and non homogeneous magnetization distributions. We describe a numerical procedure which allows to calculate the 3D mag- netic form factor of nano-objects from realistic magnetization distributions obtained by micromagnetic calculations. This is illustrated in the canonical cases of spheres, rods and platelets. This work is a first step towards a 3D vectorial reconstruction of the magnetization at the nanometric scale using neutron scattering techniques. [Copyright &y& Elsevier]

Abstract: The present contribution reports investigations on the metal-ligand bond lengths and interaction energies in selected carbon monoxide complexes of metal cations sharing the ns2 np0 valence configuration. 1- and 4-component DFT geometry optimizations have been performed for cations ranging from Ge2+ to Uuq2+, the dication of element 114 (Ununquadium). The nature of the bonding has been studied by means of energy decomposition analysis. The magnitude of the relativistic effects is shown to evolve slowly and to become predominant for Uuq for the molecular properties investigated. [Copyright &y& Elsevier]