Related papers: A Reactive Molecular Dynamics Study of Hydrogenati…
Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…
Shallow nitrogen-vacancy (NV-) centers in diamond are among the most promising quantum sensors, offering high sensitivity and nanoscale spatial resolution. These systems are, however, prone to decoherence due to coupling with surface…
A recent paper of Dias and Silvera (DS) reports on production of metallic hydrogen in a diamond anvil cell at 495 GPa at 5.5 and 83 K. The results are implied to have a great impact on energy and rocketry. Here we argue that the presented…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
In the study of colloidal, biological and electrochemical systems, it is customary to treat surfaces, macromolecules and electrodes as homogeneously charged. This simplified approach is proven successful in most cases, but fails to describe…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
Freestanding oxide films offer significant potential for integrating exotic quantum functionalities with semiconductor technologies. However, their performance is critically limited by surface roughness and interfacial imperfection caused…
Liquid metallic hydrogen (LMH) was recently produced under static compression and high temperatures in bench-top experiments. Here, we report a study of the optical reflectance of LMH in the pressure region of 1.4-1.7 Mbar and use the Drude…
Boron implantation with in-situ dynamic annealing is used to produce highly conductive sub-surface layers in type IIa (100) diamond plates for the search of a superconducting phase transition. Here we demonstrate that high-fluence MeV…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
Chemical vapour deposition (CVD) grown nanocrystalline diamond is an attractive material for the fabrication of devices. For some device architectures, optimisation of its growth on silicon nitride is essential. Here, the effects of three…
The sp${}^3$ dangling bond on the diamond surface plays a critical role in the performance and fabrication of diamond quantum technologies. For the former, the magnetic and electric properties of this defect can impede the performance of…
Nucleation and its mechanism of diamond on titanium substrates under very low pressure was studied using hot-filament chemical vapor deposition. Very high nucleation rates and densities (10^8-10^{10} cm^{-2}) were obtained under 1 torr,…
Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systematically re-examined the probable surface reconstructions of…
In this work we demonstrate a new Field Effect Transistor device concept based on hydrogen-terminated diamond (H-diamond) that operates in an Accumulation Channel rather than Transfer Doping regime. Our FET devices demonstrate both extreme…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Here we present an analysis of the mobility-limiting mechanisms of a two-dimensional hole gas on hydrogen-terminated diamond surfaces. The scattering rates of surface impurities, surface roughness, non-polar optical phonons, and acoustic…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
Diamond has always been adored as a jewel. Even more fascinating is its outstanding physical properties; it is the hardest material known in the world with the highest thermal conductivity. Meanwhile, when we turn to its electrical…