Rovibrational states calculations of the HO-HCN heterodimer with the multiconfiguration time dependent Hartree method.

Water and hydrogen cyanide are two of the most common species in space and the atmosphere with the ability of binding to form dimers such as HO-HCN. In the literature, while calculations characterizing various properties of the HO-HCN cluster (equilibrium distance, vibrational frequencies and rotational constants) have been done in the past, extensive calculations of the rovibrational states of this system using a reliable quantum dynamical approach have yet to be reported. In this work, we intend to mend that by performing the first calculation of the rovibrational states of the HO-HCN van der Waals complex on a recently developed potential energy surface.

Mechanics and physics of a glass/particles photonic sponge.

A glass containing mechanoluminescent crystalline particles behaves as a photonic sponge: that is to say it fills up with trapped electrons when exposed to UV light, and it emits light when submitted to a mechanical loading, similar to a sponge soaked with water that is wringed under mechanical action! A major finding of the present study is that the elasto-mechanoluminescence effect showing up on unloading is governed by the deviatoric part of the applied stress (no effect under hydrostatic pressure). Furthermore, the structural source for this phenomenon was elucidated by a detailed density functional theory analysis of the e energetics at the possible oxygen vacancy sites within the crystalline phase. Both the e trapping and detrapping processes under load could be explained.

Transparent functional nanocomposite films based on octahedral metal clusters: synthesis by electrophoretic deposition process and characterization.

Transparent optical thin films have recently attracted a growing interest for functional window applications. In this study, highly visible transparent nanocomposite films with ultraviolet (UV)-near-infrared (NIR)-blocking capabilities are reported. Such films, composed of Mo and Nb octahedral metal atom clusters (MC) and polymethylmethacrylate polymer (PMMA), were prepared by electrophoretic deposition on indium tin oxide-coated glass (ITO glass).