Search

Understanding hydrogen diffusion is important for applications such as hydrogen storage and spillover materials. On semiconductors, where paired electron acceptors and donors stabilize each other, the hydrogen diffusion depends on the number of adsorbed fragments. Using density functional theory, we investigate the effects of preadsorbed hydrogens on activation energy and reaction path for hydrogen diffusion on MgO(100): the presence of an unpaired hydrogen causes a diffusion, on O-sites, above the surface with a lower activation energy compared to the case of paired hydrogens where the diffusion distorts the surface. This effect is missing for diffusion on Mg-sites.

We perform a systematic investigation of the resonance and vibrational properties of naphthyl-terminated sp carbon chains (dinaphthylpolyynes) by combined multi-wavelength resonant Raman (MWRR) spectroscopy, ultraviolet-visible spectroscopy, and Fourier-transform infrared (FT-IR) spectroscopy, plus ab initio density functional theory (DFT) calculations. We show that the MWWR and FT-IR spectroscopies are particularly suited to identify chains of different lengths and different terminations, respectively. By DFT calculations, we further extend those findings to sp carbon chains end-capped by other organic structures. The present analysis shows that combined MWRR and FT-IR provide a powerful tool to draw a complete picture of chemically stabilized sp carbon chains.

In the framework of Langevin dynamics, we demonstrate clear evidence of the peculiar quantized sliding state, previously found in a simple one-dimensional boundary lubricated model [A. Vanossi et al., Phys. Rev. Lett. 97, 056101 (2006)], for a substantially less idealized two-dimensional description of a confined multilayer solid lubricant under shear. This dynamical state, marked by a nontrivial "quantized" ratio of the averaged lubricant center-of-mass velocity to the externally imposed sliding speed, is recovered, and shown to be robust against the effects of thermal fluctuations, quenched disorder in the confining substrates, and over a wide range of loading forces. The lubricant softness, setting the width of the propagating solitonic structures, is found to play a major role in promoting in-registry commensurate regions beneficial to this quantized sliding. By evaluating the force instantaneously exerted on the top plate, we find that this quantized sliding represents a dynamical "pinned" state, characterized by significantly low values of the kinetic friction. While the quantized sliding occurs due to solitons being driven gently, the transition to ordinary unpinned sliding regimes can involve lubricant melting due to large shear-induced Joule heating, for example at large speed.