Related papers: Electron Transfer from Hydrogen Molecule to Au(111…
We report on the electric measurements of an individual Au nanoparticle with an ultra-high contact resistance of about $10^{19} \Omega$. The high-impedance measurements have been carried out by counting the electrons that are transferred…
Scanning tunneling microscope data from a dinuclear Co(II) complex adsorbed on Au(111) are analysed using density functional theory calculations. We find that the interaction with the substrate substantially changes the geometry of the…
The temperature dependent stepwise deprotonation of 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin is investigated using photoelectron spectroscopy. An abundance of pyrrolic relative to iminic nitrogen and a decrease in the ratio of the amount…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Based on the reduced density matrix method, we compare two different approaches to calculate the dynamics of the electron transfer in systems with donor, bridge, and acceptor. In the first approach a vibrational substructure is taken into…
Hydrogen produced from the photocatalytic splitting of water is one of the reliable alternatives to replace the polluting fossil and the radioactive nuclear fuels. Here, we provide unequivocal evidence for the existence of blue- and…
Using the transfer matrix technique, we investigate the propagation of electron through a two dimensional disordered sample. We find that the spatial distribution of electrons is homogeneous only in the limit of weak disorder (diffusive…
A tool for manipulation of specific nanoparticles is essential for nanofabrication. This paper describes a new class of nanoscale techniques for manipulating individual nanoparticles on an insulating substrate using a focused electron beam.…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
The electrical conductivity changes of the Si(111)-(6x6)Au surface at early stage of Pb deposition was studied experimentally and theoretically as a function of coverage. Pb deposition onto a Si(111)-(6x6)Au surface induce strong change of…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
Low energy electron attachment to mixed (H$_2$)$_x$/(O$_2$)$_y$ clusters and their deuterated analogues has been investigated for the first time. These experiments were carried out using liquid helium nanodroplets to form the clusters, and…
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…
A detailed theory-versus-experiment comparison is worked out for H$_2^+$ intense laser dissociation, based on angularly resolved photodissociation spectra recently recorded in H.Figger's group. As opposite to other experimental setups, it…
The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au(111) surface are based on ab-initio calculations in the framework of density functional theory. We compute adsorption energies, investigate interaction…
By performing first-principles molecular dynamics calculations, we systematically simulate the adsorption behavior of oxygen molecules on the clean and strained Pb(111) surfaces. The obtained molecular adsorption precursor state, and the…
Soft x-ray radiation from the sun is responsible for the production of high energy photoelectrons in the D and E regions of the ionosphere, where they deposit most of their ionization energy. The photoelectrons created by this process are…
The time-dependent, mean-field Newns-Anderson model for a spin-polarised adsorbate approaching a metallic surface is solved in the wide-band limit. Equations for the time-evolution of the electronic structure of the adsorbate-metal system…
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i)…
We theoretically investigate the laser wavelength dependence of asymmetric dissociation of H$_2^+$. It is found that the electron localization in molecular dissociation is significantly manipulated by varying the wavelength of the driving…