相关论文: Saturated Hydrocarbons on Silicon: Quantifying Des…
The temperature dependence of hydrogen (H) desorption from Si(100) H-terminated surfaces by a scanning tunneling microscope (STM) is reported for negative sample bias. It is found that the STM induced H desorption rate ($R$) decreases…
We report STM-induced desorption of H from Si(100)-H(2$\times1$) at negative sample bias. The desorption rate exhibits a power-law dependence on current and a maximum desorption rate at -7 V. The desorption is explained by vibrational…
Amorphous hydrogenated silicon (a-Si:H) is an important material for surface defect passivation of photovoltaic silicon (Si) wafers in order to reduce their recombination losses. The material is however unstable with regards to hydrogen (H)…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…
The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiCNC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 \times 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of…
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…
We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…
We use dynamic nuclear polarization (DNP) enhanced nuclear magnetic resonance (NMR) at liquid helium temperatures to directly detect hydrogen attached to the surface of silicon microparticles. The proton NMR spectrum from a dry sample of…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
Electron-stimulated desorption (ESD) of cryosorbed molecules on surfaces is a process of relevance to fields as varied as vacuum dynamics in accelerators and astrochemistry. While desorption from such molecular systems induced by keV…
We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
The vibrational and structural properties of a single-domain Si(001)-(2x1) surface upon ethylene adsorption have been studied by density functional cluster calculations and high-resolution electron energy loss spectroscopy. The detailed…
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional.…
Superconducting resonators used in millimeter-submillimeter astronomy would greatly benefit from deposited dielectrics with a small dielectric loss. We deposited hydrogenated amorphous silicon films using plasma-enhanced chemical vapor…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…