Related papers: Do methanethiol adsorbates on the Au(111) surface …
The adsorption of cytosine on the Au(111) and Au(110) surfaces has been studied using both aqueous deposition and evaporation in vacuum to prepare the samples. Soft X-ray photoelectron spectroscopy (XPS) and near edge X-ray absorption fine…
Under proper growth conditions, ordered and uniform Mn nanodots were fabricated on the Si(111)-7x7 surface without the presence of a wetting layer. Furthermore, the Mn nanodots deposited onto the elevated substrates were observed to occupy…
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…
The adsorption/desorption of ethene (C2H4), also commonly known as ethylene, on Fe3O4(001) was studied under ultrahigh vacuum conditions using temperature programmed desorption (TPD), scanning tunneling microscopy, x-ray photoelectron…
We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption…
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,…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
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.…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
Wavelength dependent photodesorption rates have been determined using synchrotron radiation, for condensed pure and mixed methanol ice in the 7 -- 14 eV range. The VUV photodesorption of intact methanol molecules from pure methanol ices is…
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
We have experimentally determined the lateral registry and geometric structure of free-base porphine (2H-P) and copper-metalated porphine (Cu-P) adsorbed on Cu(111), by means of energy-scanned photoelectron diffraction (PhD), and compared…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the…
The interaction of thioglycolic acid with the Au(111) surface is investigaged, and it is found that at the low coverage the molecule lies down on the substrate. If the mercaptan-hydrogen atom is eliminated, the resulting SCH_2COOH molecule…
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…