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We present a coordination network, formed at a metal surface in a system facile to prepare because the required metal centers can be released in a measured fashion from the substrate by simple annealing. Analysis of the charge density in this system suggests that metal adatoms can have a pronounced donating character despite the electron … Read more

We propose a combined density-functional-theorydynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electronelectron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the … Read more

We investigated the effect of intermolecular dipolar interactions on an ensemble of 100 three-dimensional systems of 5�5�4 nanomagnets, each with spin S=5, arranged in a cubic lattice. We employed the Landau-Lifshitz-Gilbert equation to solve for the magnetization curves for several values of the damping constant, the induction sweep rate, the lattice constant, the temperature, and … Read more

A mononuclear complex [Fe(tBu2qsal)2] has been obtained by a reaction between an Fe(II) precursor salt and a tridentate ligand 2,4-di(tert-butyl)-6-((quinoline-8-ylimino)methyl)phenol (tBu2qsalH) in the presence of triethylamine. The complex exhibits a hysteretic spin transition at 117 K upon cooling and 129 K upon warming, as well as light-induced excited spin-state trapping at lower temperatures. Although the … Read more

Au(111) is one of the substrates often used for supporting spin crossover (SCO) molecules, partly because of its inertness and partly because it is conducting. Using density functional theory based calculations of [Fe(tBu2qsal)2] SCO molecules adsorbed on the Au(111) surface, we show that while Au(111) may not be a suitable support for the molecule, it … Read more