Related papers: Molecular Motion on Semiconductor Surface via Tip-…
The vibration of the dimer excited by STM current on Si(001) surface is investigated. We describe this system by the Hamiltonian which has the electron-vibration coupling term as the key ingredient. In order to characterize the transition…
Exploring the limits of the microscopic reversibility principle, we investigated the interplay between thermal and electron tunneling excitations for the unidirectional rotation of a molecule-rotor on the Au(111) surface. We identified a…
The advent of milli-kelvin scanning tunneling microscopes (STM) with inbuilt magnetic fields has opened access to the study of magnetic phenomena with atomic resolution at surfaces. In the case of single atoms adsorbed on a surface, the…
Atomic-scale chemical modification of surface-adsorbed ethyl groups on Si(001) was induced and studied by means of scanning tunneling microscopy. Tunneling at sample bias > +1.5V leads to tip-induced C-H cleavage of a $\beta$-hydrogen of…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…
Time-resolved vibrational spectroscopy constitutes an invaluable experimental tool for monitoring hot-carrier induced surface reactions. However, the absence of a full understanding on the precise microscopic mechanisms causing the…
A first principles theory of inelastic tunneling between a model probe tip and an atom adsorbed on a surface is presented, extending the elastic tunneling theory of Tersoff and Hamann. The inelastic current is proportional to the change in…
The tip of a scanning tunnelling microscope can inject hot electrons into a surface with atomic precision. Their subsequent dynamics and eventual decay can result in atomic manipulation of an adsorbed molecule, or in light emission from the…
Scanning tunneling microscopy using a CO-functionalized tip is combined with simulations to explore the impact of the CO tilt angle on topographies of a single Cu atom and CO molecule adsorbed on Cu(111). Images of the Cu atom acquired with…
In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling…
We reproduced the initial sticking probability of O$_{2}$/Al(111) by use of spin-polarized density functional theory and quantum dynamics calculations. We found a large activation barrier when the molecule is dissociatively adsorbed through…
A temperature behavior of the frustrated translational mode (T-mode) of a light particle, coupled by different regimes of ohmicity to the surface, is studied within a formalism of the generalized diffusion coefficients. The memory effects…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
Sideband cooling is a popular method for cooling atoms to the ground state of an optical trap. Applying the same method to molecules requires a number of challenges to be overcome. Strong tensor Stark shifts in molecules cause the optical…
We show that the radiative heat transfer between two solid surfaces at short separation may increase by many order of magnitude when the surfaces are covered by adsorbates. In this case the heat transfer is determined by resonant photon…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
Understanding the ultra-fast transport properties of hot charge carriers is of significant importance both fundamentally and technically in applications like solar cells and transistors. However, direct measurement of charge transport at…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…