Related papers: Early steps in the formation of the interface betw…
Many questions in physical cosmology regarding the thermal history of the intergalactic medium, chemical enrichment, reionization, etc. are thought to be intimately related to the nature and evolution of pregalactic structure. In particular…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…
We investigate theoretically and numerically the coupling between elastic and localized surface plasmon modes in a system of gold nanocylinders separated from a thin gold film by a dielectric spacer of few nanometers thickness. That system…
Metal-oxide interfaces with poor coherency have unique properties comparing to the bulk materials and offer broad applications in the fields of heterogeneous catalysis, battery, and electronics. However, current understanding of the…
By using a novel interface between the modern smoothed particle hydrodynamics code GASOLINE2 and the chemistry package KROME, we follow the hydrodynamical and chemical evolution of an isolated galaxy. In order to assess the relevance of…
In this work we present molecular dynamics simulations on the creep behavior of $\rm Cu_{64}Zr_{36}$ metallic glass composites. Surprisingly, all composites exhibit much higher creep rates than the homogeneous glass. The glass-crystal…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Recent observations of globular clusters (GCs) suggest that elemental abundance variations may exist between first-generation (1G) stars. We propose that metal abundance ('metallicity') spreads within GC forming giant molecular clouds…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
We present direct evidence for a reversible phase transition of DNA-linked colloidal gold assemblies. Transmission electron microscopy and optical absorption spectroscopy are used to monitor the colloidal gold phase transition, whose…
Barrier planes described by the Ionic Hubbard model and sandwiched between metallic planes on both sides are studied using unrestricted Hartree Fock. For zero onsite correlation, the presence of the metallic interface generates an…
Complex organic molecules (COMs) are widely detected in protostellar and protoplanetary systems, where they are thought to have been inherited in large part from earlier evolutionary phases. The chemistry of COMs in these earlier phases,…
We discuss two aspects of the plasmofluidic assembly of plasmonic nanostructures at the metal fluid interface. First, we experimentally show how three and four spot evanescent wave excitation can lead to unconventional assembly of plasmonic…
Many questions in physical cosmology regarding the thermal history of the intergalactic medium, chemical enrichment, reionization, etc. are thought to be intimately related to the nature and evolution of pregalactic structure. In particular…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
Gold nanorods grafted with short chain polymers are assembled into controlled open structures using polymer-induced depletion interactions and structurally characterized using small angle x-ray scattering. When the nanorod diameter is…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…