相关论文: Quantum-continuum simulation of underpotential dep…
Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2-terminal setting is applied. This is of interest for molecular electronics because a…
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…
This paper reports the experimental, analytical, and numerical study of resistive-nanoindentation tests performed on gold samples (bulk and thin film). First, the relevant contributions to electrical contact resistance are discussed and…
Trapped ions offer long coherence times and high fidelity, programmable quantum operations, making them a promising platform for quantum simulation of condensed matter systems, quantum dynamics, and problems related to high-energy physics.…
Many applications of molecular layers deposited on metal surfaces, ranging from single-atom catalysis to on-surface magnetochemistry and biosensing, rely on the use of thermal cycles to regenerate the pristine properties of the system.…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
The mechanisms of lithium electrodeposition, which overwhelmingly affect lithium metal battery performance and safety, remain insufficiently understood due to its electrochemical complexity. Novel, non-destructive and in situ techniques to…
Experiments have shown that pitting corrosion can develop in aluminum surfaces at potentials $> -0.5$ V relative to the standard hydrogen electrode (SHE). Until recently, the onset of pitting corrosion in aluminum has not been rigorously…
Levitating charged particles in ultra-high vacuum provides a preeminent platform for quantum information processing, for quantum-enhanced force and torque sensing, for probing physics beyond the standard model, and for high-mass tests of…
Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…
The targeted and efficient CO2 reduction remains an appealing option to capture CO2 from the atmosphere and transform it into value-added chemicals. The formation of methylene and subsequent dimerization to ethylene is one possible step in…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices.…
The first numerical simulation of the process of ionization of an atom adsorbed on a metal surface by the subfemtosecond pulse is presented. The streaking scheme is considered, when a weak sub-femtosecond pulse comes together with a strong…
A novel technique to deposit metals on highly conjugated polyaniline films has been developed. In general, electrodeposition of metals, having low reduction potential, from aqueous solution, is difficult due to disruptive effect of hydrogen…
To simulate the transient enhanced diffusion near the surface or interface, a set of equations describing the impurity diffusion and quasichemical reactions of dopant atoms and point defects in ion-implanted layers is proposed and analyzed.…
Contents: 5.1 Introduction 5.2 Concepts and definitions 5.3 The tight-binding picture of bonding 5.4 Adsorption of isolated adatoms 5.5 Alkali-metal adsorption: the traditional picture of on-surface adsorption 5.6 Substitutional adsorption…