相关论文: Intermolecular dehalogenation reactions on passiva…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
Chemical reactions typically proceed via stochastic encounters between reactants. Going beyond this paradigm, we combine exactly two atoms into a single, controlled reaction. The experimental apparatus traps two individual laser-cooled…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
In situ Electro-Chemical Scanning Tunneling Microscopy (ECSTM) and Electron Back-Scatter Diffraction analysis of the same local microstructural region were combined to study the relationships between grain boundary (GB) type and structure…
Experiments carried out at our laboratories have led to observing a new type of electrification, now called surface photocharging. For a consistent description, we are weighing carefully the experimental evidence against the common…
Two-dimensional (2D) materials tend to have the preferably formation of vacancies at the outer surface. Here, contrary to the normal notion, we reveal a type of vacancy that thermodynamically initiates from the interior part of the 2D…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
We address polarization-induced renormalization of molecular levels in solid-state based single-molecule transistors and focus on an organic conjugate molecule where a surprisingly large reduction of the addition energy has been observed.…
We perform computational investigations of electrolyte-mediated interactions of charged colloidal particles confined within nanochannels. We investigate the role of discrete ion effects, valence, and electrolyte strength on colloid-wall…
The interstitial oxygen centers in silicon and germanium are reconsidered and compared in an analysis based on the first-principles total-energy determination of the potential-energy surface of the centers, and a calculation of their…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
For the first time, planar high-purity germanium detectors with thin amorphous germanium contacts were successfully operated directly in liquid nitrogen and liquid argon in a cryostat at the Max-Planck-Institut fuer Physics in Munich. The…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
The growth and ordering of molecules on surfaces is an intriguing research topic as insights gained here can be of significant relevance for organic electronic devices. While often simple, rigid molecules are employed as model systems, we…
Graphene nanomeshes (GNM's) formed by the creation of pore superlattices in graphene, are a possible route to graphene-based electronics due to their semiconducting properties, including the emergence of fractional eV band gaps. The utility…
Motivated by experimental evidence for a mixed-valence state to occur in the neutralization of strontium ions on gold surfaces we analyze this type of charge-transferring atom-surface collision from a many-body theoretical point of view…
The transport of fluids at the nanoscale is fundamental to manifold biological and industrial processes, ranging from neurotransmission to ultrafiltration. Yet, it is only recently that well-controlled channels with cross-sections as small…
In order to make a densely packed assembly of undoped semiconductor nanocrystals conductive, it is usually gated by a room temperature ionic liquid. The ionic liquid enters the pores of the super-crystal assembly under the influence of an…
Multi-layer graphene on the carbon face of silicon carbide is an intriguing electronic system which typically consists of a stack of ten or more layers. Rotational stacking faults in this system dramatically reduce inter-layer coherence. In…