相关论文: A Reactive Molecular Dynamics Study of Hydrogenati…
The observation of strong and tunable spin-orbit interaction (SOI) in surface conducting diamond opens up a new avenue for building diamond-based spintronics. Herein we provide a comprehensive method to analyze the magnetotransport behavior…
Near-surface nitrogen-vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The…
Diamond materials are central to an increasing range of advanced technological demonstrations, from high power electronics, to nano-scale quantum bio-imaging with unprecedented sensitivity. However, the full exploitation of diamond for…
By using density functional theory, we have studied vibrational features, Raman activities, and electronic properties of ultrathin hydrogen-passivated diamond nanowires (H-DNWs). Confinement imposes the softening of transverse acoustic…
The efficacy of oxygen (O) surface terminations on diamond is an important factor for the performance and stability for diamond-based quantum sensors and electronics. Given the wide breadth of O-termination techniques, it can be difficult…
The p-type surface conductivity of H-terminated diamond (HD) has opened new path ways to develop diamond based electronic devices, photo-catalysts, chemical and bio-sensors. Herein, we report on the room temperature H2S detection behaviour…
We investigate the effect of surface termination on the charge state of nitrogen vacancy centers, which have been ion-implanted few nanometers below the surface of diamond. We find that, when changing the surface termination from oxygen to…
The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond…
The growth of thin amorphous hydrogenated carbon films (a-C:H) on diamond (111) surface from the bombardment of CH2 radicals is studied using molecular dynamics simulations. The structural analysis shows that the local structure (e.g., the…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
Prior studies on the effects of surface chemistry of detonation nanodiamonds (DNDs) on Hydrogen Bonds (HBs) of water have not unambiguously distinguished among three broad categories of HBs: water-site HBs (HB$^{(s)}$), water-water HBs in…
Electrochemically switchable selective membranes play an important role in selective filtration processes such as water desalination, industrial waste treatment and hemodialysis. Currently, membranes for these purposes need to be optimized…
Quantum devices based on optically addressable spin qubits in diamond are promising platforms for quantum technologies such as quantum sensing and communication. Nano- and microstructuring of the diamond crystal is essential to enhance…
A method for obtaining a smooth, single crystal diamond surface is presented, whereby a sacrificial defective layer is created by implantation and graphitized by annealing before being selectively etched. We have used O+ at 240 keV, the…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
Water near detonation nanodiamonds (DNDs) forms a Hydrogen Bond (HB) network, whose strength influences DNDs' fluorescence intensity and colloidal stability in aqueous suspensions. However, effects of dissolved ions and DND's surface…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…