Related papers: How does an external electrical field affect adsor…
This paper presents the effects of AB-flux field and electric field on electron-electron interaction, encircled by a strongly coupled semiclassical plasma. We found that weak external fields are required to perpetuate a low-energy elastic…
State-of-the-art first principles calculations based on density functional theory were performed on CH_3(CH_2)_{n-1}S-Au(111) systems. We show that the adsorption site of methylthiolate at low coverage on the Au(111) surface is the fcc…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
Extensive Langevin dynamics simulations are used to characterize the adsorption transition of a flexible magnetic filament grafted onto an attractive planar surface. Our results identify different structural transitions at different ratios…
While it is well established that elevated temperatures can induce surface roughening of metal surfaces, the effect of a high electric field on the atomic structure at ambient temperature has not been investigated in detail. Here we show…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
Graphene adsorption on Au(111) surface was explored to identify their common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain rotational angles…
The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of…
The molecular mechanisms by which organic additives such as saccharin control microstructure in nickel electrodeposition remain inadequately understood, particularly the role of the intense interfacial electric field. This study employs…
Using scanning tunneling microscopy and spectroscopy we investigate the adsorption properties and ring-closing reaction of a diarylethene derivative (C5F-4Py) on a Ag(111) surface. We identify an electron-induced reaction mechanism, with a…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
Lightweight 2D materials due to its large surface area are being studied for its hydrogen storage applications. The characteristics of hydrogen adsorption on the electric field-induced h-BN bilayer were investigated. The overall storage…
We study water between parallel metal walls under applied electric field accounting for the image effect at $T=298$ K. The electric field due to the surface charges serves to attract and orient nearby water molecules, while it tends to a…
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…
We discuss the effect of an external electric field on the wetting of a solid surface by liquid. To this end, we use a model of the two-level-atom fluid for which the changes in interatomic interactions due to the presence of the field can…
Surface electronic properties of undoped hydrogen terminated diamond covered with adsorbates or in electrolyte solutions are summarized. The formation of a conductive layer at the surface of diamond is discussed based on Hall effect,…
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from…
According to the Schiff theorem an external electric field vanishes at atomic nucleus in a neutral atom, i.e. it is completely shielded by electrons. This makes a nuclear electric dipole moment (EDM) unobservable. In this paper an extension…