Binding of deposited gold clusters to thiol self-assembled monolayers on Au(111) surfaces

We study the mechanisms involved in Au nanocluster deposition on thiol self-assembled monolayer modified Au(111) surfaces. Molecular dynamics simulations reveal a wide range of cluster-surface binding configurations within a very narrow deposition energy range (0.2-0.6 eV/atom for 2.5 nm diameter clusters). These go from noncovalent to full contact and include surprising intermediate cases in which the clusters are bound to the underlying Au(111) surface via molecular links and nanowires. Experiments show that, subsequently, the clusters are covered by thiols and slightly flattened

Coarse graining and localized plasticity between sliding nanocrystalline metals

Tribological shearing of polycrystalline metals typically leads to grain refinement at the sliding interface. This study, however, shows that nanocrystalline metals exhibit qualitatively different behavior. Using large-scale atomistic simulations, we demonstrate that during sliding, contact interface nanocrystalline grains self-organize through extensive grain coarsening and lattice rotation until the optimal plastic slip orientation is established. Subsequently, plastic deformation is frequently confined to localized nanoshear bands aligned with the shearing direction and emanating from voids and other defects in the vicinity of the sliding interface

Highly Selective SAM-Nanowire Hybrid NO2 Sensor: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals

Selectivity and low power consumption are major challenges in the development of sophisticated gas sensor devices. A sensor system is presented that unifies selective sensor-gas interactions and energy-harvesting properties, using defined organic-inorganic hybrid materials. Simulations of chemical-binding interactions and the consequent electronic surface modulation give more insight into the complex sensing mechanism of selective gas detection

Highly Selective SAM-Nanowire Hybrid NO2 Sensor: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals

Selectivity and low power consumption are major challenges in the development of sophisticated gas sensor devices. A sensor system is presented that unifies selective sensor-gas interactions and energy-harvesting properties, using defined organic-inorganic hybrid materials. Simulations of chemical-binding interactions and the consequent electronic surface modulation give more insight into the complex sensing mechanism of selective gas detection