Correlated, counterpoise corrected wave function calculations on the hydrogen-coronene system are used to investigate the energy landscape and the dynamic behavior of hydrogen atoms physisorbed on graphite. The adopted MP2 correlation level, employing the aug-cc-pVDZ basis set augmented with bond functions, has been selected after extensive investigation on the smaller hydrogen-benzene system. The computed physisorption energy (39.7 meV) is in excellent agreement with the existing experimental value of (39.2 ( 0.5) meV for a graphite single layer (Ghio, E.; Mattera, L.; Salvo, C.; Tommasini, F.; Valbusa, U. J. Chem. Phys. 1980, 73, 557) and makes one confident of the computed barriers to diffusion. A simple, analytical expression of the corrugated potential energy surface fitted to the calculated energy values is then used in 3D quantum dynamical calculations of the tunneling contribution to the diffusion coefficient. Results show that hydrogen atoms physisorbed on graphite are highly mobile on the surface even at T ) 0 K. This suggests that hydrogen formation in cold, interstellar clouds can indeed occur down to very low temperatures through recombination of hydrogen atoms previously physisorbed on the surface of dust grains.

Direct-gap and indirect-gap transitions in strain-compensated Ge/SiGe multiple quantum wells with Ge-rich SiGe barriers have been studied by optical transmission spectroscopy and photoluminescence experiments. An sp3d5s∗ tight-binding model has been adopted to interpret the experimental results. Photoluminescence spectra and their comparison with theoretical calculations prove the existence of type-I band alignment in compressively strained Ge quantum wells grown on relaxed Ge-rich SiGe buffers. The high quality of the transmission spectra opens up other perspectives for application of these structures in near-infrared optical modulators

Surface phonons and surface temperature may have important effects on reactions of molecules at surfaces, and at present much remains unknown about these effects. A question addressed here, which has received little attention so far, is how reaction at elevated temperature is affected by thermal lattice expansion. To answer this question for the benchmark reaction of H2 and D2 with Cu(111), we have performed quantum and quasi-classical dynamics calculations. The specific reaction parameter (SRP) approach to density functional theory (DFT) has been used to compute the required six-dimensional potential energy surfaces (PES). Computed reaction probabilities and rotational quadrupole alignment parameters have been compared for surface temperatures Ts = 0 and 925 K. Surface thermal expansion of the lattice leads to a considerable decrease of reaction barrier heights and thereby to increased reaction probabilities as well as decreased rotational quadrupole alignment parameter values in associative desorption.