Related papers: Observation of molecular and polymeric nitrogen st…
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystals emerge from disordered intermediates which is seemingly at…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
The transformation pathway in high-pressure solid nitrogen from N$_2$ molecular state to polymeric cg-N phase was investigated by means of \textit{ab initio} molecular dynamics and metadynamics simulations. In our study, we observed a…
Conjugated polymeric g-C$_3$N$_4$ has emerged as a leading semiconductor for solar-to-chemical energy conversion due to its unique electronic band structure, robust physicochemical stability, and environmental benignity. However, defect…
The realization of air-stable 2D metals epitaxial to SiC and capped by graphene creates a potentially immense chemical space of 2D metals and alloys that could expand the variety of solid-state excitations unique to 2D metals beyond what is…
Water exhibits complex behaviors as a result of hydrogen bonding, and low-dimensional confined water plays a key role in material science, geology, and biology science. Conventional techniques like STM, TEM, and AFM enable atomic-scale…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 6486) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Based on the formalism developed by Psarobas et al [Phys. Rev. B 62, 278(2000)], which using the multiple scattering theory to calculate properties of simple phononic crystals, we propose a very simple method to study the NaCl-type phononic…
Ion transport measurements are widely used as an indirect probe for various properties of confined electrolytes. It is generally assumed that the ion concentration in a nanoscale channel is equal to the ion concentration in the macroscopic…
While classical percolation is well understood, percolation effects in randomly packed or jammed structures are much less explored. Here we investigate both experimentally and theoretically the electrical percolation in a binary composite…
Lead-free iodide double perovskites are an interesting class of materials since they combine a relatively low toxicity (compared to the lead counterpart) with the small bandgap typical of iodide-based perovskite structures. Their reported…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
Ionic liquid gating has a number of advantages over solid-state gating, especially for flexible or transparent devices and for applications requiring high carrier densities. However, the large number of charged ions near the channel…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
We report on the electrostatic complexation between oppositely charged polymers and inorganic nanoparticles investigated by static and dynamical light scattering. The nanoparticles put under scrutiny were citrate-coated nanocrystals of…
Honeycomb layered oxides have garnered tremendous research interest in a wide swath of disciplines owing not only to the myriad physicochemical properties they exhibit, but also their rich crystal structural versatility. Herein, a…
The initial stage of the small-scale ionization-induced instability developing inside the fused silica volume exposed to the femtosecond laser pulse is studied as a possible initial cause of the self-organized nanograting formation. We have…
The superconducting state and mechanism are among the least understood phenomena in twisted graphene systems. For instance, recent tunneling experiments indicate a transition between nodal and gapped pairing with electron filling, which is…