相关论文: Intermolecular dehalogenation reactions on passiva…
Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low…
Based on combination of experimental measurements and first-principles calculations we report a novel carbon-based catalytic material and describe significant acceleration of the hydrogenation of magnesium at room temperature in presence of…
Self-assembled monolayers of 1,3,5-tris(4'-biphenyl-4"-carbonitrile)benzene, a large functional trinitrile molecule, on the (111) surfaces of copper and silver under ultrahigh vacuum conditions were studied by scanning tunneling microscopy…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
We present a solid-on-solid model of a binary AB compound, where atoms of type A in the topmost layer interact via anisotropic interactions different from those inside the bulk. Depending on temperature and particle flux, this model…
The realization of semiconductor structures with stable excitons at room temperature is crucial for the development of excitonics and polaritonics. Quantum confinement has commonly been employed for enhancing excitonic effects in…
$^{13}$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…
Ultrathin passive films effectively prevent the chemical attack of stainless steel grades in corrosive environments; their stability critically depends on the interplay between structure and chemistry of the constituents Fe-Cr-Mo. In…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
By means of Langevin dynamics simulations, we investigate the gel formation of randomly functionalized polymers in solution, with the ability to form both intra- and intermolecular reversible bonds. Under highly dilute conditions, these…
It is observed that interstitial hydrogen nucleii on a metallic lattice are strongly coupled to their near neighbours by the unscreened electromagnetic field mediating transitions between low-lying states. It is shown that the dominant…
The design of photo-active collagen systems is presented as a basis for establishing biomimetic materials with varied network architecture and programmable macroscopic properties. Following in-house isolation of type I collagen, reaction…
When low-energy He ions are scattered from a Ge surface, the fraction of positive ions exhibits characteristic oscillations as a function of ion energy. These oscillations are caused by quasi-resonant neutralization (qRN), a process which…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…
The possibility to exploit quantum coherence to strongly enhance the efficiency of charge transport in solid state devices working at ambient conditions would pave the way to disruptive technological applications. In this work, we tackle…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
Recent experimental results about the formation of molecular hydrogen on astrophysically relevant surfaces under conditions close to those encountered in the interstellar medium are analyzed using rate equations. The parameters of the rate…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…