Related papers: Long-Range Surface-Assisted Molecule-Molecule Hybr…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
The organic spinterface describes the spin-polarized properties that develop, due to charge transfer, at the interface between a ferromagnetic metal (FM) and the molecules of an organic semiconductor. Yet, if the latter is also magnetic…
Interfaces formed between monolayer transition metal dichalcogenides (TMDs) and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor…
We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic…
The electronic properties of metal-molecule interfaces can in principle be controlled by molecular design and self-assembly, yielding great potential for future nano- and optoelectronic technologies. However, the coupling between molecular…
Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on atomically thin NaCl(100) vapor deposited on Au(111). We obtain good agreement between…
Indium oxide offers optical transparency paired with electric conductivity, a combination required in many optoelectronic applications. The most-stable In2O3(111) surface has a large unit cell (1.43 nm lattice constant). It contains a…
Using first principles calculations in the framework of Density Functional Theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) systems, both in a single molecule configuration and in a…
The vibrational landscape of adsorbed molecules is central to understanding surface interactions at the atomic scale, influencing phenomena from catalysis to molecular electronics. Recent advances in atomic-scale tip-enhanced Raman…
The single molecule magnet (SMM) bis(phthalocyaninato)terbium (III) (TbPc$_2$) has attracted steady research attention as an exemplar system for realizing molecule-based spin electronics. In this paper, we report on the spontaneous…
Among the potential spin qubit candidates, yttrium phthalocyanine double-decker (YPc$_2$) features a diamagnetic metal ion core that stabilizes the molecular structure, while its magnetic properties arise primarily from an unpaired electron…
The moir\'e superstructure of graphene grown on metals can drive the assembly of molecular architectures, as iron-phthalocyanine (FePc) molecules, allowing for the production of artificial molecular configurations. A detailed analysis of…
The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C$_{60}$ (MnPc:C$_{60}$) have been studied as a function of the concentration of the two constituents using two supplementary…
We present the growth morphology, the long range ordering, and the evolution of the valence band electronic states of ultra-thin films of copper phthalocyanine (CuPc) deposited on the Au(110)-(1x2) reconstructed surface, as a function of…
We report an insulator-metal-insulator transition in films of five metal phthalocyanines (MPc) doped with alkali atoms. Electrical conduction measurements demonstrate that increasing the alkali concentration results in the formation of a…
In this paper, we have done a comparative study of electronic and magnetic properties of iron phthalocyanine (FePc) and cobalt phthalocyanine (CoPc) molecules physisorbed on monolayer of MoS$_2$ and graphene by using density functional…
The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F$_{16}$MPc) are studied by means of spin density functional theory (SDFT). Several metals (M) such as Ca, all first d-row…
The stacking of different 2D materials provides a promising approach to realize new states of quantum matter. In this combined scanning tunneling microscopy (STM) and density functional theory (DFT) study we show that the structure in…
The magnetic dilution of Vanadyl phthalocyanine (VOPc) within the isostructural diamagnetic Titanyl phthalocyanine (TiOPc) affords promising molecular spin qubit platforms for solid-state quantum computing. The development of quantitative…
Compared to van der Waals moir\'e systems, molecular assembly has emerged as an exciting alternative platform for superlattice engineering via heterointegration. The electronic properties of the self-assembled square lattice monolayer…