相关论文: Strong anisotropic interaction controls unusual st…
Experiments performed at high gas partial pressures have demonstrated that the kinetics of the CO oxidation reaction at Ru(0001) is different and somewhat anomalous compared to that over other transition metal surfaces and, in particular,…
We performed density-functional theory calculations using the generalized gradient approximation for the exhange-correlation functional to investigate the unusual catalytic behavior of Ru under elevated gas pressure conditions for the…
Anisotropy is a fundamental property of particle interactions. It occupies a central role in cold and ultra-cold molecular processes, where long range forces have been found to significantly depend on orientation in ultra-cold polar…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML of oxygen. Different coexisting CO coverages are considered…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
$^{13}$CO molecules are intercalated under a single layer graphene film on Ru(0001) and interrogated with helium low energy ion scattering. Single scattering is used to determine the mass distribution of atomic species visible to the ion…
Thin films of Co/Ru(0001) are known to exhibit an unusual spin reorientation transition (SRT) coupled to the completion of Co atomic layers for Co thicknesses under 4 layers. By means of spin-polarized low-energy electron microscopy, we…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…
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…
We present details of carrier properties in high quality ${\rm Ba(Fe_{1-x}Co_{x})_2As_2}$ single crystals obtained from electronic Raman scattering. The experiments indicate a strong band and momentum anisotropy of the electron dynamics…
An intriguing phenomenon in molecular collisions is the occurrence of scattering resonances, which originate from bound and quasi-bound states supported by the interaction potential at low collision energies. The resonance effects in the…
CO oxidation on Ru(0001) is a long-standing example of a reaction that, being thermally forbidden in ultra-high vacuum, can be activated by femtosecond laser pulses. In spite of its relevance, the precise dynamics of the photo-induced…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
Recent experiments performed at high pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stability of high coverage oxygen structures, we performed density…
Intriguing quantum effects that result from entangled molecular rovibrational states are shown to provide a novel means for controlling both differential and total collision cross sections in identical particle diatom-diatom scattering.…
Scattering resonances play a central role in collision processes in physics and chemistry. They help building an intuitive understanding of the collision dynamics due to the spatial localization of the scattering wavefunctions. For…
Both quantum and classical behavior of single atomic spins on surfaces is determined by the local anisotropy of adatoms and their coupling to the immediate electronic environment. Yet adatoms seldom reside on surfaces alone and it is…
A recent modeling study of brightness ratios for CO rotational transitions in gas typical of the diffuse ISM by Liszt found the role of H collisions to be more important than previously assumed. This conclusion was based on quantum…