相关论文: Dangling bonds on the Cl- and Br-terminated Si(100…
The adsorption of PBr3 on the Si(100)-2$\times$1 surface was studied by scanning tunneling microscopy (STM) and density functional theory (DFT). The PBr3 molecule completely dissociates on the Si(100) surface at room temperature into P and…
The optical properties of a hexagonal Boron Nitride (BN) monolayer across the UV spectrum are studied by tuning its planar buckling. The strong $\sigma\text{-}\sigma$ bond through sp$^2$ hybridization of a flat BN monolayer can be changed…
The self-assembly of submonolayer amounts of Au on the densely stepped Si(553) surface creates an array of closely spaced \atomic wires" separated by 1.5 nm. At low temperature, charge transfer between the terraces and the row of silicon…
We report the first observation of substitutional silicon atoms in single-layer hexagonal boron nitride (h-BN) using aberration corrected scanning transmission electron microscopy (STEM). The medium angle annular dark field (MAADF) images…
In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the…
Using density functional electronic structure calculations, we establish the consequences of surface termination and modification on protected surface-states of metacinnabar (beta-HgS). Whereas we find that the Dirac cone is isotropic and…
Despite the interest in a chlorine monolayer on Si(100) as an alternative to hydrogen resist for atomic-precision doping, little is known about its interaction with dopant-containing molecules. We used the density functional theory to…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
Thick (~50 nm) films of Hf were evaporated onto bare and oxidized Si(001) samples, and thin (~monolayer) films of Hf were evaporated onto clean Si(001)-(2x1) surfaces. Upon annealing to 1000$^/circ$C, films of HfSi2 were formed after…
Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure,…
The detection of individual molecules and their dynamics has been a long-standing challenge in the field of nanotechnology. In this work, we present a method that utilizes a nitrogen vacancy (NV) center and a dangling-bond on the diamond…
We report on tuning the carrier capture events at a single dangling bond (DB) midgap state by varying the substrate temperature, doping type, and doping concentration. All-electronic time-resolved scanning tunneling microscopy (TR-STM) is…
Quasi free standing monolayer graphene (QFMLG) grown on SiC by selective Si evaporation from the Si-rich SiC(0001) face and H intercalation displays irregularities in STM and AFM analysis, appearing as localized features, which we…
Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-index vicinal surfaces remain challenging, as they may induce…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
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,…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…