相关论文: Work functions of self-assembled monolayers on met…

The behaviour of rod-coil diblock copolymers close to a surface is discussed by using extended scaling methods. The copolymers are immersed in selective solvent such that the rods are likely to aggregate to gain energy. The rods are assumed…

Molecular self-assembly is a well-known technique to create highly functional nanostructures on surfaces. Self-assembly on two-dimensional materials is a developing field and has already resulted in the discovery of several rich and…

The adsorption of molecules on surfaces affects the surface dipole and thus changes in the work function may be expected. The effect in change of work function is particularly strong if charge between substrate and adsorbate is involved.…

The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…

At the surfaces of materials, the bulk symmetry of the charge density is broken and electron spill-out into the vacuum region creates a surface dipole. Such spill-out has been historically calculated by Lang and Kohn [Phys. Rev. B…

Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…

Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…

The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321) and Ag(321) is studied by Density Functional Theory calculations. We use the oPBE-vdW functional which includes van der Waals…

Ab initio calculations within the density-functional theory formalism are performed to investigate the ground state, electric charge doping, and electronic properties of titanium and titanium dioxide monolayers adsorbed on a graphene…

We present periodic Density Functional Theory calculations of the electronic properties of molecular junctions formed by amine-, and thiol-terminated alkane chains attached to two metal (Au, Ag) electrodes. Based on extensive analysis that…

We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure…

Adsorbed noble gas atoms donate (on the average) a fraction of an electronic charge to the substrate metal. The effect has been experimentally observed as an adsorptive change in the electronic work function. The connection between the…

Because of its promising contribution to the bottom-up approach for nanofabrication of complex molecular architectures, self-organization is widely studied nowadays. Numerous studies have tackled supramolecular chirality or low-dimensional…

The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…

Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…

We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at…

We report a first-principles calculation that models the effect of iron (Fe) atoms on the adsorption of a tungsten (W) atom on W(100) surfaces. The adsorption of a W atom on a clean W(100) surface is compared with that of a W atom on a…

The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…

Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX$_2$ transition metal dichalcogenide monolayers with M = Cr, Mo, W and X = S, Se, Te that are doped with single (V,…