Unraveling the Band Structure and Orbital Character of a π-Conjugated 2D Graphdiyne-Based Organometallic Network.

Graphdiyne-based carbon systems generate intriguing layered sp-sp organometallic lattices, characterized by flexible acetylenic groups connecting planar carbon units through metal centers. At their thinnest limit, they can result in 2D organometallic networks exhibiting unique quantum properties and even confining the surface states of the substrate, which is of great importance for fundamental studies. In this work, the on-surface synthesis of a highly crystalline 2D organometallic network grown on Ag(111) is presented.

Ab Initio Electronic, Magnetic, and Optical Properties of Fe Phthalocyanine on CrO(0001).

The organic molecules adsorbed on antiferromagnetic surfaces can produce interesting interface states, characterized by charge transfer mechanisms, hybridization of molecular-substrate orbitals, as well as magnetic couplings. Here, we apply an ab initio approach to study the adsorption of Fe phthalocyanine on stoichiometric CrO(0001). The molecule binds via a bidentate configuration forming bonds between two opposite imide N atoms and two protruding Cr ones, making this preferred over the various possible adsorption structures.

Steric hindrance in the on-surface synthesis of diethynyl-linked anthracene polymers.

Hybrid sp-sp structures can be efficiently obtained on metal substrates on-surface synthesis. The choice of both the precursor and the substrate impacts on the effectiveness of the process and the stability of the formed structures. Here we demonstrate that using anthracene-based precursor molecules on Au(111) the formation of polymers hosting sp carbon chains is affected by the steric hindrance between aromatic groups.

Tailoring the magnetic ordering of the CrO/Fe(001) surface via a controlled adsorption of C organic molecules.

We analyse the spinterface formed by a C molecular layer on a Fe(001) surface covered by a two-dimensional CrO layer. We consider different geometries, by combining the high symmetry adsorption sites of the surface with three possible orientations of the molecules in a fully relaxed Density Functional Theory calculation. We show that the local hybridization between the electronic states of the CrO layer and those of the organic molecules is able to modify the magnetic coupling of the Cr atoms.