Highlights with ‘materials science’

Characterizing aqueous cysteine in bulk and at the surface

Reactive molecular dynamics simulations (ReaxFF) and X-ray photoelectron spectroscopy were used to investigate both the bulk and the surface distribution of cysteine species in aqueous solution. Experimentally, the protonation state of cysteine, which in water...

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...

Closing the band gap in 2D semiconductors

Relativistic periodic DFT calculations show that the band gap of single-layer transition-metal dichalcogenides (MoWSeS) are reduced by high external electric fields. MoS2 and MoSe2 become metallic at fields of 6.5 V Å−1 and 4.5 V...

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...

Water adsorption and dissociation on titania surfaces with ReaxFF

Researchers from Penn State studied the adsorption and dissociation of water on various anatase surfaces and rutile (110) at various coverages with a newly developed reactive force field. The reactive MD calculations agree with previous...

Quantitative AFM with CO-terminated tips

Very recent atomic force microscopy (AFM) measurements using carbon monoxide terminated tips have shown spectacular atomic resolution imaging on organic molecules. The image formation mechanism and the role of molecular relaxation in force spectroscopy experiments...

Water adsorption on graphene influenced by silica support

A combined experimental and theoretical study of Bermudez and Robinson (US Naval Research Laboratory) has shown that, although a silica support does not influence the band structure of single-layer graphene, it does influence how water...

Controlling charge transfer to/from the Cu(111) surface through benzene functionalization

Organic molecules adsorbed on a noble metal surface can self-assemble as a result of attractive supramolecular interactions, or repel one another if the amount of charge transferred at the adsorbate-surface interface is large. In order...

BAND calculations explain break-through molecular charge transport experiment

Charge transport through single-molecule junctions is dominated by image charges. This is demonstrated and explained by a combined experimental and theoretical effort from Delft (Quantum Nanoscience and Chemical Engineering departments) and the Leiden Institute of...