相关论文: GaAs(111)A and B in hydrazine sulfide solutions : …
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
The forces of electrical imaging strongly polarize the surface of colloidal silica. I used X-ray scattering to study the adsorbed 2-nm-thick compact layer of alkali ions at the surface of concentrated solutions of 5-nm, 7-nm, and 22-nm…
Gallium selenide (GaSe) is a 2D material with a thickness-dependent gap, strong non-linear optical coefficients and uncommon interband optical selection rules, making it interesting for optoelectronic and spintronic applications. In this…
The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved…
Bi$_2$Se$_3$ and Bi$_2$Te$_3$, and these same surfaces covered with Bi films, are exposed to Br$_2$ and Cl$_2$ in ultra-high vacuum. Low energy electron diffraction (LEED) and low energy ion scattering (LEIS) are used to investigate the…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for the two surfaces: (i) pyramid-like adsorption-energy trends…
Surface passivation with acidic (NH4)2S solution is shown to be effective in improving the interfacial and electrical properties of HfO2/GaSb metal oxide semiconductor devices. Compared with control samples, those treated with acidic…
The initial steps of MBE growth of GaAs on beta 2-reconstructed GaAs(001) are investigated by performing total energy and electronic structure calculations using density functional theory and a repeated slab model of the surface. We study…
From UV spectra of the bright quasar PHL 1811 recorded by FUSE and the E140M configuration on STIS, we have determined the abundances of various atomic species in a Lyman limit system at z = 0.0809 with log N(H I) = 17.98. Considerably more…
Ion irradiation is a versatile tool for nanostructuring surfaces, yet the roles of energy deposition and dissipation at the surface and in ultrathin materials remain poorly understood. In this study, we investigate nanopore formation in…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
Hydrogen sulfide (H$_2$S) is thought to be efficiently formed on grain surfaces through the successive hydrogenation of S atoms. Its non-detection so far in astronomical observations of icy dust mantles thus indicates that effective…
The intensity and the giant circular polarization of edge luminescence in a longitudinal magnetic field have been measured in nitrogen alloys GaAsN under circularly polarized pumping. It has been found that these dependences are shifted…
Atomic and electronic structures of a polar surface of MgO formed on Ag(111) was investigated by using reflection high energy electron diffraction (RHEED), Auger electron spectroscopy, electron energy loss spectroscopy (EELS), and…
The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed…
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.…
Two-dimensional (2D) layered materials, transition metal dichalcogenides and black phosphorus, have attracted much interest from the viewpoints of fundamental physics and device applications. The establishment of new functionalities in…
We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study…