相关论文: A Reactive Molecular Dynamics Study of Hydrogenati…
Boron doped diamond is extensively studied for its use in tribological and electrochemical applications due to its remarkable physical and chemical properties. However, ambient conditions play a major role to its macroscopically observed…
Nanodiamonds (NDs) gained increasing attention in multiple research areas due to the possibility of tuning their physical and chemical features by functionalizing their surface. This has a crucial impact on their electrical properties,…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Metamaterials provide exceptional control over physical phenomena, enabling many disruptive technologies. However, researches in hydrodynamic meta-devices have mainly used intrusive methods to manipulate material structures, limited by…
Sensitive nanoscale magnetic resonance imaging (MRI) of target spins using nitrogen-vacancy (NV) centers in diamond will require a quantitative understanding of dominant noise at the surface. We probe this noise by applying dynamical…
The recent progress in generating static pressures up to terapascal values opens opportunities for studying novel materials with unusual properties, such as metallization of hydrogen and high-temperature superconductivity. However, an…
We report large negative electron affinity (NEA) on diamond (100) using magnesium adsorption on a previously oxygen-terminated surface. The measured NEA is up to $(-2.01\pm0.05)$ eV, the largest reported negative electron affinity to date.…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
Surface effect of low-surface-tension contaminants accumulating at the evaporation surface can easily induce membrane wetting in the application of membrane distillation, especially in hypersaline scenarios. In this work, we propose a novel…
The main aim of the present work is to estimate the effective elastic stiffnesses of a two-phase diamond/$\beta$-SiC composite thin film that is fabricated by chemical vapor deposition. The parameters of linear elasticity are determined by…
Ultranonocrystalline diamond/hydrogenated amorphous carbon composite thin films consist of three different components; ultrananocrystalline diamond crystallites, hydrogenated amorphous carbon, and grain boundaries between them. Since grain…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
The performance of nitrogen vacancy (NV$^{-}$) based magnetic sensors strongly depends on the stability of nitrogen vacancy centers near the diamond surface. The sensitivity of magnetic field detection is diminished as the NV$^{-}$ turns…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
Diamond and diamond color centers have become prime hardware candidates for solid state-based technologies in quantum information and computing, optics, photonics and (bio)sensing. The synthesis of diamond materials with specific…
Undoped diamond, a remarkable bulk electrical insulator, exhibits a high surface conductivity in air when the surface is hydrogen-terminated. Although theoretical models have claimed that a two-dimensional hole gas is established as a…
A mechanistic understanding of adhesion in soft materials is critical in the fields of transportation (tires, gaskets, seals), biomaterials, micro-contact printing, and soft robotics. Measurements have long demonstrated that the apparent…
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…