The surface structure of the disordered overlayer formed by ethylene adsorption on Pdð111Þ at 80 K is determined by low-energy electron diffraction (LEED) from the effects of chemisorbed molecules on the intensity versus beam energy ðI=EÞ variation of the substrate ð1 1Þ Bragg spots. It is shown that ethylene is di-r-bonded on clean Pdð111Þ, where the measured geometry is in agreement with the ...

The interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispersion corrected density functional theory(DFT-D3) within GGA-PBE model of theory. Various active sites ...

Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the most stable configuration of H2 is physisorbed above the center of an hexagon. Barriers for classical diffusion are, however, very small.

We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azobenzene (C6H5−N2−C6H5) at the coinage metal surfaces Cu(111), Ag(111) and Au(111). Compared to preceding density-functional theory results employing a semi-local exchange and correlation functional we obtain partly si...

CO2 capture and storage is a potential means to alleviate global warming and ocean acidification. Herein, CO2 capture with various functionalized graphanes and the effects of functional groups are investigated by density functional theory (DFT). Our results show that CO2 adsorbs weakly on a bare graphane sheet, and absorbs slightly better when functionalized with P-substituted graphane, and inc...

Using periodic density functional theory calculations, we address the work function change induced by the adsorption of chlorine and iodine on Cu(111) which are shown to change the work function in opposite ways, contrary to what one may expect for these two electron acceptors. In contrast to previous studies, we demonstrate that substrate effects play only a minor role in work function changes...

The adsorption of small Aun (n = 2–4) clusters on the h-BN/Rh(111) nanomesh is studied by means of density functional theory calculations. We demonstrate that for these small gold clusters a linear geometry is most stable, where all Au atoms bind to underlying B atoms in the pores of the 13×12 h-BN/Rh(111) nanomesh. However, other geometries have similar adsorption energies of more than 2 eV/at...

The interfaces in 2D hybrids of graphene and h-BN provide interesting possibilities of adsorbing and manipulating atomic and molecular entities. In this paper, with the aid of density functional theory, we demonstrate the adsorption characteristics of DNA nucleobases at different interfaces of 2D hybrid nanoflakes of graphene and h-BN. The interfaces provide stronger binding to the nucleobases ...

We present density functional theory calculations of methanol and methoxy adsorption at the Cr-terminated α-Cr2O3(0001) surface. We report on the equilibrium geometries of the adsorbed methanol and methoxy molecules, analyse the bonding to the surface, and discuss the dissociation energetics of methanol into methoxy on the surface. We found that methanol adsorbs with its O atom situated above a...

The dissociative adsorption energy of oxygen on Pt(111) is known to be coverage dependent. Simple Redhead analysis of temperature programmed desorption (TPD) experiments that assumes a coverage independent desorption barrier can lead to errors in estimated properties such as desorption barriers and adsorption energies. A simple correction is to assume a linear coverage dependence of the desorpt...