Metallic Contact between MoS and Ni via Au Nanoglue.

A critical factor for electronics based on inorganic layered crystals stems from the electrical contact mode between the semiconducting crystals and the metal counterparts in the electric circuit. Here, a materials tailoring strategy via nanocomposite decoration is carried out to reach metallic contact between MoS matrix and transition metal nanoparticles. Nickel nanoparticles (NiNPs) are successfully joined to the sides of a layered MoS crystal through gold nanobuffers, forming semiconducting and magnetic NiNPs@MoS complexes.

A DFT study of the effect of SO groups on the properties of TiO nanoparticles.

We present a study of the optical, electronic, and structural properties of TiO anatase-structured nanoparticles upon adsorption of SO groups, which are always present on the surface of the particles during the sulfate manufacturing method. Structural and electronic properties were studied using the density functional theory method (DFT), and optical properties were obtained by time-dependent DFT. It was found that SO groups alter both the geometric and electronic structure of TiO nanoparticles and change the photoabsorption characteristics.

A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles.

The effects of on-surface OH groups on the structural and optical properties of small TiO2 particles have been studied in order to obtain knowledge about the optical behaviour of the TiO2 nanoparticles in solutions. The standard density functional theory was used to model the structural changes, and time-dependent density functional theory was used to address the changes in the photoabsorption characteristics of an anatase-structured (TiO2)16 cluster. It was shown that the OH groups can alter both the geometric and electronic structure of the clusters, resulting in changes in the optical properties.