Related papers: Molecular Motion on Semiconductor Surface via Tip-…
Spin crossover (SCO) molecules are promising bi-stable magnetic switches with applications in molecular spintronics. However, little is known about the switching effects of a single SCO molecule when it is confined between two metal…
We explore theoretically the electroluminescence of single molecules. We adopt a local-electrode framework that is appropriate for scanning tunneling microscopy (STM) experiments where electroluminescence originates from individual…
Transport through molecular devices with strong coupling to a single vibrational mode is considered in the case where the vibration is damped by coupling to the environment. We focus on the weak tunneling limit, for which a rate equation…
The puzzling experimental observations of Ag addimer formation on the Si(100) surface upon vapor deposition at low temperature, even as low as 140 K, reported by Huang et al. [Phys. Chem. Chem. Phys. 2021, 23, 4161], is explained by facile…
When a slightly defective rutile TiO$_2$(110) surface is exposed to O$_2$ at elevated temperatures, the molecule dissociates at defects, filling O vacancies (\ov) and creating O adatoms (\oad) on {\tifc} rows. The adsorption of molecular…
We report scanning tunneling microscopy observations, which imply that all atoms in a close-packed copper surface move frequently, even at room temperature. Using a low density of embedded indium `tracer' atoms, we visualize the diffusive…
The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
Molecular dynamics simulations were performed to study the dependence of migration behaviours of single helium atoms near tungsten surfaces on the surface orientation and temperature. For W{100} and W{110} surfaces, He atoms can quickly…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
We explore the effect of spatiotemporally varying substrate temperature profiles on the dynamics and resulting reaction rate enhancement for the catalytic oxidation of CO on Pt(110). The catalytic surface is "addressed" by a focused laser…
Electron-stimulated desorption (ESD) of cryosorbed molecules on surfaces is a process of relevance to fields as varied as vacuum dynamics in accelerators and astrochemistry. While desorption from such molecular systems induced by keV…
We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 \times 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of…
We study the motion of two atoms trapped at distant positions in the field of a driven standing wave high-Q optical resonator. Even without any direct atom-atom interaction the atoms are coupled through their position dependent influence on…
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities as a function of impact energy for CO impinging at normal…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
Electric-field noise from the surfaces of ion-trap electrodes couples to the ion's charge causing heating of the ion's motional modes. This heating limits the fidelity of quantum gates implemented in quantum information processing…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
The conductance profiles of magnetic transition metal atoms, such as Fe, Co and Mn, deposited on surfaces and probed by a scanning tunneling microscope (STM), provide detailed information on the magnetic excitations of such nano-magnets. In…
Ultrathin layers of semiconducting molybdenum disulfide (MoS2) offer significant prospects in future electronic and optoelectronic applications. Although an increasing number of experiments bring light into the electronic transport…