相关论文: Dangling bonds on the Cl- and Br-terminated Si(100…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
The newly observed ($\sqrt3$$\times$$\sqrt3$) surface reconstruction in heteroepitaxial Si(111) thin films on metal substrates is widely considered as a promising platform to realize 2D Dirac and topological states, yet its formation…
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…
We report the realization of STM-based lithography with silicon layers removal on the chlorinated Si(100)-2x1 surface at 77 K. In contrast to other STM lithography studies, we were able to remove locally both chlorine and silicon atoms.…
The buckling effects due to BN-bonds in BN-codoped silicene, BSi$_6$N, on structural stability, electronic band structure, and mechanical, thermal and optical properties are studied systematically by first-principle calculations within…
Solid-state dewetting phenomenon in silver thin films offers a straightforward method to obtain structures having controlled shape or size -this latter in principle spanning several orders of magnitudes -- with potentially strong interest…
We analyze both the stationary and time-dependent properties of molecular states in atomic chains on a surface, some of which are composed of atomic states decoupled from the substrate - a phenomenon analogous to dark states in quantum dot…
We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-doping of the silicon slab representing the surface by the…
High resolution resistors capable of detecting minuscule currents are vital for advanced sensors, but existing off-shelf models struggle with inconsistent resistance under varying voltages. The underlying physics of this issue is rooted in…
We report on the delamination of thin ($\approx \mu$m) hydrogel films grafted to silicon substrates under the action of swelling stresses. Poly(dimetylacrylamide) (PDMA) films are synthesized by simultaneously cross-linking and grafting…
A comprehensive evaluation of the effect and limitations of variable current density and electrolyte composition on layer porosity and microstructure changes of porous silicon (pSi) multilayer stacks is reported. Following these results,…
In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…
Sensitive ac susceptibility measurements of a topological insulator, Bi$_2$Se$_3$ single crystal, using mutual two coil inductance technique (Ref. 32) shows coupling and decoupling of high conducting surface states. The coupling of the…
The ability to precisely control the electronic coupling/decoupling of adsorbates from surfaces is an essential goal. It isimportant for fundamental studies not only in surface science but alsoin several applied domains including, for…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…