Tuning the Anisotropic Thermal Transport in {110}-Silicon Membranes with Surface Resonances.

Understanding the thermal transport in nanostructures has important applications in fields such as thermoelectric energy conversion, novel computing and heat dissipation. Using non-homogeneous equilibrium molecular dynamic simulations, we studied the thermal transport in pristine and resonant Si membranes bounded with {110} facets. The break of symmetry by surfaces led to the anisotropic thermal transport with the thermal conductivity along the [110]-direction to be 1.

Adsorption of azide-functionalized thiol linkers on zinc oxide surfaces.

A comprehensive understanding of the interactions between organic molecules and a metal oxide surface is essential for an efficient surface modification and the formation of organic-inorganic hybrids with technological applications ranging from heterogeneous catalysis and biomedical templates up to functional nanoporous matrices. In this work, first-principles calculations supported by experiments are used to provide the microstructural characteristics of (101̄0) surfaces of zinc oxide single crystals modified by azide terminated hydrocarbons, which graft on the oxide through a thiol group. On the computational side, we evaluate the specific interactions between the surface and the molecules with the chemical formula N(CH) SH, with = 1, 3, 6, 9.

The influence of a solvent on the electronic transport across diamondoid-functionalized biosensing electrodes.

Electrodes embedded in nanopores have the potential to detect the identity of biomolecules, such as DNA. This identification is typically being done through electronic current measurements across the electrodes in a solvent. In this work, using quantum-mechanical calculations, we qualitatively present the influence of this solvent on the current signals.

A multi-dimensional quasi-zeolite with 12 × 10 × 7-ring channels demonstrates high thermal stability and good gas adsorption selectivity.

A novel quasi-zeolite PKU-15, with a rare 3-dimensional structure containing interconnected large (12-ring), medium (10-ring) and small (7-ring) multi-pore channels, was hydrothermally synthesised and characterised. A unique tri-bridging O anion is found to be encapsulated in the cage-like (Ge,Si)O building unit and energetically stabilises the PKU-15 framework. The removal of this oxygen atom would convert PKU-15 into a hypothetical zeolite PKU-15H.