Related papers: A Reactive Molecular Dynamics Study of Hydrogenati…
Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of…
Color center spins in diamond nanostructures are a key resource for emerging quantum technologies. Their innate surface proximity makes precise control of diamond surface chemistry essential for optimizing their functionality and charge…
Diamond and diamond-like carbon (DLC) are used as coating materials for numerous applications, ranging from biomedicine to tribology. Recently, it has been shown that the hydrophilicity of the carbon films can be enhanced by silicon doping,…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…
Diamond offers unique material advantages for the realization of micro- and nanomechanical resonators due to its high Young's modulus, compatibility with harsh environments and superior thermal properties. At the same time, the wide…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
Diamond is a promising platform for the development of technological applications in quantum optics and photonics. The quest for color centers with optimal photo-physical properties has led in recent years to the search for novel…
A summary of photo- and electrochemical surface modifications applied on single-crystalline chemical vapor deposition (CVD) diamond films is given. The covalently bonded formation of amine- and phenyl-linker molecule layers are…
We show by means of molecular dynamics simulations that graphene is an excellent coating for diamond. The transformation of diamond to amorphous carbon while sliding under pressure can be prevented by having at least two graphene layers…
Vertical diamond Schottky diodes with blocking voltages $V_{\text{BD}} > 2.4 \text{ kV}$ and on-resistances $R_{\text{On}} < 400 \text{ m}\Omega \text{cm}^{2}$ were fabricated on homoepitaxially grown diamond layers with different surface…
Diamond integrated photonic devices are promising candidates for emerging applications in nanophotonics and quantum optics. Here we demonstrate active modulation of diamond nanophotonic circuits by exploiting mechanical degrees of freedom…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
In this paper we consider the effect of surface heterogeneity on the slippage of fluid, using two complementary approaches. First, MD simulations of a corrugated hydrophobic surface have been performed. A dewetting transition, leading to a…
Diamond has recently attracted considerable attention as a promising platform for quantum technologies, photonics and high resolution sensing applications. Here we demonstrate a chemical approach that enables the fabrication of functional…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
The conversion of graphene into diamond is a new way for preparing ultrathin diamond film without pressure. Herein, we investigated the transformation mechanism of surface-hydrogenated bilayer graphene (SHBG) into surface-hydrogenated…
By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…
Hydrogen in its metallic form is the most common material in our solar system, found under the extreme pressure and temperature conditions found in giant planets. Such conditions are inaccessible to experiment and consequently, theoretical…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…