Highlights with ‘nanoscience’

Single material transistor from 2D PdS2

Thomas Heine and coworkers computationally designed a logical junction made from a single material, PdS2. Uniquely, 2D transition metal dichalcogenide PdS2 is semiconducting as a monolayer (ML) while it is semimetallic as a bilayer (BL). By exploiting...

Cysteine nanodroplet on a titania surface

Molecular Dynamic simulations based on a reactive force field (ReaxFF) have been shown to be the most appropriate method to characterize the adsorption of droplets of cysteine molecules on TiO2 rutile (110) slabs producing results...

Growth Mechanism of Small Endohedral Metallofullerenes

In two recent combined experimental and computational studies, the optimal cage for each endohedral metallofullerene within the families Ti@C2n and Ca@C2n has been identified and key aspects of the intriguing growth mechanisms of fullerenes were unravelled....

Relativistic and dispersion effects on O2 activation by metallic nanoparticles

In a recent study from KAUST, the effects of relativity and dispersion interactions were quantified for O2 adsorption and dissociation on Cu38, Ag38 and Au38 nanoparticles (NPs).The results indicate that the barrier for O2 dissociation almost...

Surface-enhanced Raman optical activity

Raman optical activity has proven to be a powerful tool for probing the geometry of small organic and biomolecules, but the fledgling technique of surface-enhanced Raman optical activity (SEROA) remains an experimental challenge. SEROA of...

Optical Properties of Silver and Gold Nanoparticles

In two recent papers, researchers from Trieste and Pisa studied the optical properties of silver and gold nanoparticles. The fundamental study on silver nanoshells showed that plasmonic features emerge at shells as small as 92 atoms....

Resonance hyper-Rayleigh scattering of molecules and metal clusters

Simulations of resonance hyper-Rayleigh scattering (HRS) for molecules and metal clusters in both resonance and off-resonance regions have been studied using TDDFT, with a new implementation by the ADF development groups of Lasse Jensen and...

Structural and electronic properties of uranium-encapsulated Au14

Gold nanoclusters have a good biocompatibility and low cytotoxicity. Encapsulated metal atoms can stabilize gold nanoclusters as well as change chemical and physical properties with respect to hollow clusters. Based on a typical Au14-cage structure, Prof. Wang...

Reactive cluster model of metallic glasses

Metallic glasses are still poorly understood, especially the lack of long-range order. In a bottom-up approach, researchers from the Colorado School of Mines have studied the chemical interactions between clusters underlying the acrystalline behavior of...

Oriented Attachment of TiO2 Nanocrystals

The growth of TiO2 nano-particles has been studied with reactive molecular dynamics (ReaxFF) by researchers from Penn State. While in vacuum the particles aggregate in the orientation of approach, in aqueous phase the nanocrystals have...