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O: Fachverband Oberflächenphysik

O 91: Nanostructures at Surfaces: Molecular Systems I

O 91.7: Vortrag

Donnerstag, 23. März 2017, 12:00–12:15, REC/PHY C213

Formation of metallofullerene magnetic arrays: theoretical perspectives. — •Stanislav Avdoshenko and Alexey Popov — Institute for Solid State Research, IFW, Dresden

Modeling of formation and properties self-assembled monolayer (SAM) is a very challenging task, especially if highly functional-ligands are concerned. It is true, for instance, in the case of endohedral metallo- fullerene (EMF) based SAM - promising single molecular magnets (SMMs) grids in-making. Properties of such SMM grids would be a function of SAM architecture (attachment types and crowding effects) and innercluster dynamics under these geometrical constrains. Electronic structure complexity of EMFs and structural mobility of ligands in SAMs brings a dual issue. On the one hand, a minimal level of theory to address the magnetic properties of the systems would require "complete active space"- quality methods. On the other hand, while the system dynamic can be approached by less computationally demanding semiclassical or even classical approaches, such methods are unable to give a reliable magneto-physics of the SMM unit. In our report, we will offer a set of concepts to deal with this problem by extensive development of the multiscale methods (MSM), in which the whole system is divided into the regions described with different levels of theory accordingly to its complexity.