Influence of doping with selected organic molecules on the magnetic and electronic properties of bare, surface terminated and defect patterned TiC MXene monolayers.

In this study, based on density functional theory, we examine the interaction between the bare, F-, OH-terminated as well as defect patterned TiC and selected neurotransmitter (NT) and amino acids (AA) such as dopamine, glutamate, glycine and serine. We found that these molecules are dissociated at a specific location in bare TiC monolayers and concomitantly they form Ti-H bonds. The adsorbed molecules give rise to significant charge transfer between the adsorbates and underlying substrates and generally the electronic energy states are affected, band gaps are tuned and magnetic moments are attained significantly.

Interactions of selected organic molecules with a blue phosphorene monolayer: self-assembly, solvent effect, enhanced binding and fixation through coadsorbed gold clusters.

In this paper we investigate the interaction between a pristine blue phosphorene monolayer and selected organic molecules like amino acids and nucleic acid bases. These molecules are bound to the substrate by a weak van der Waals interaction leading to their physisorption. When isolated, they tend to orient themselves parallel to the surface and are located in flat minima with very low libration frequencies; thus the electronic structures of the substrate and physisorbed molecules are not affected except for relative shifts.

Electronic structure, cohesive and magnetic properties of iridium oxide clusters adsorbed on graphene.

In this study, we investigated and revealed the electronic properties, geometric structures and binding behavior of small (IrO) and [Formula: see text] (n = 1-5) clusters within first principles calculations based on the density functional theory. The electronic and magnetic properties of small nanoclusters displayed significant size dependency due to strong quantum confinement effect. Moreover we considered the binding and structural modification of the clusters on graphene surface as a substrate.

Two dimensional ruthenium carbide: structural and electronic features.

The design and realization of novel 2D materials and their functionalities have been a focus of research inspired by the successful synthesis of graphene and many other 2D materials. In this study, in view of first principles calculations, we predict a novel 2D material ruthenium carbide (RuC) in graphene-like honeycomb hexagonal lattice with planar geometry. Phonon dispersion spectra display a dynamically stable structure.