相关论文: Chemical Reaction between Single Hydrogen Atom and…
The interaction between hydrogen atoms and carbon nanoparticles is a fundamental process governing the properties of carbonaceous materials in environments ranging from combustion systems to the interstellar medium. This study investigates…
The formation of graphene on the (0001) surface of SiC (the Si-face) is studied by atomic force microscopy, low-energy electron microscopy, and scanning tunneling microscopy/spectroscopy. The graphene forms due to preferential sublimation…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
We study the charge transfer between a quasi-free-standing monolayer graphene, produced by hydrogen intercalation, and surface acceptor states. We consider two models of acceptor density of states to explain the high hole densities observed…
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…
The interaction of metals with carbon materials, specifically with graphene, is of importance for various technological applications. In particular, intercalation of alkali metals is believed to provide a means for tuning the electronic…
Graphene's low-energy electronic excitations obey a 2+1 dimensional Dirac Hamiltonian. After extending this Hamiltonian to include interactions with a quantized electromagnetic field, we calculate the amplitude associated with the simplest,…
A mathematical model has been developed to simulate the kinetic and thermal behaviour of a porous solid pellet undergoing chemical reaction with a gas. The model describes the chemical reaction itself, the transfer of the gaseous species…
The interaction of graphene with neighboring materials and structures plays an important role in its behavior, both scientifically and technologically. The interactions are complicated due to the interplay between surface forces and…
Graphene is of interest in the development of next-generation electronics due to its high electron mobility, flexibility and stability. However, graphene transistors have poor on/off current ratios because of the absence of a bandgap. One…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Understanding charge transfer (CT) between two chemical entities and subsequent change in their charge densities is essential not only for molecular species but also for various low-dimensional materials. Because of their extremely high…
Graphite is one of the most chemically inert materials. Its elementary constituent, monolayer graphene, is generally expected to inherit most of the parent material's properties including chemical inertness. Here we show that, unlike…
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the $\pi$-orbitals of the sp$^2$-hybridized carbon atoms and reproduces the two highest valence bands. By…
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…
Efforts aimed at scaling fabrication processes to the level of single atoms, dubbed atom-by-atom fabrication or atomic fabrication, invariably encounter the obstacle of atomic scale cleanliness. When considering atomic fabrication,…