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With recent advances in the areas of nanostructure fabrication and molecularspintronics the idea of using single molecule magnets as building blocks forthe next generation electronic devices becomes viable. A particular examplerepresents a metal-organic complex in which organic ligands surround arare-earth element or transition metal. Recently, it was explicitly shown thatthe relative position of the ligands with respect to each other can bereversibly changed by the external voltage without any need of the chemicalmodification of the sample. This opens a way of the electrical tuning of theKondo effect in such metal-organic complexes. In this work, we present adetailed and systematic analysis of this effect in TbPc$_2$ from an ab initioperspective and compare the obtained results with the existing experimentaldata.

An ab initio perspective on scanning tunneling microscopy measurements of the tunable Kondo resonance of the TbPc$_2$ molecule on a gold substrate