相关论文: A Reactive Molecular Dynamics Study of Hydrogenati…
The interaction between surface-lying nitrogen-substituted fullerenes (radical azafullerene, C$_{59}$N$^\bullet$) with sub-surface negative nitrogen-vacancy complexes (NV$^-$) in diamond is investigated using first principles calculations.…
To achieve atomic-level characterization of the diamond (001) surface, persistent efforts have been made over the past few decades. The motivation behind the pursuit extends beyond investigating surface defects and adsorbates; it also…
Shallow nitrogen-vacancy (NV) center in diamond is promising in quantum sensing applications however its sensitivity has been limited by surface terminators and defects. There is an immediate quest to find suitable diamond surfaces for NV…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer…
In situ plasma etching is a common method to prepare diamond substrates for epitaxial overgrowth to effectuate higher quality. However, there is no practical, direct, qualitative method established so far to assess the performance of the…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
Diamond is a promising material for high-power electronic applications in both the dc and rf domains. However, the predicted advantages are yet to be realized for a number of technical challenges. In particular, n-type devices have not been…
Diamond exhibits superb performance across a wide range of applications due to its enormous outstanding properties in electronic, photonic and quantum fields. Yet heterogeneous integration of diamond for on-chip functionalities, like 2D…
The p-type surface conductivity of hydrogen-terminated diamond (HD) has opened up new possibilities for the development of diamond-based electronic devices. However, the origin of the persistent photoconductivity (PPC) observed in…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
The negatively-charged nitrogen-vacancy (NV) center in diamond has been shown recently as an excellent sensor for external spins. Nevertheless, their optimum engineering in the near-surface region still requires quantitative knowledge in…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
Hydrogen-terminated diamond is known for its p-type surface conductivity, which arises from a near-surface hole accumulation layer induced by adsorbed acceptor species. Here, we demonstrate that these surface acceptors also form optically…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…