It is true, for instance, in the case of endohedral metallofullerene (EMF) based SAM - a promising single molecular magnet (SMM) grids in-making. Properties of such SMM grids would be a function of SAM architecture (attachment types and crowding effects) and inner-cluster 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, yet the whole size (~10E3 atoms) of the system makes these computations hardly feasible and is limited so far to single molecules.

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.

Project ID

748635

Call ID

H2020-MSCA-IF-2016

Start Date

Wednesday, 1 November, 2017 - 11:30

End Date

Thursday, 31 October, 2019 - 11:30

Acronym

SamSD

Organisation

LEIBNIZ-INSTITUT FUER FESTKOERPER- UND WERKSTOFFFORSCHUNG

Country

Germany