相关论文: A Comprehensive Model of Nitrogen-Free Ordered Car…

We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated…

Very recently, it has been shown that an abundant material, polymeric carbon nitride, can produce hydrogen from water under visible-light irradiation in the presence of a sacrificial donor [1]. We will present here the preparation and…

After a very brief overview recollecting the `classic' parts of QCD, that is its application to describe hard processes and static properties of hadrons, I survey recent work -- some very recent -- on QCD at non-zero temperature and…

Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized…

Linear chains of about 10-13 carbon atoms were predicted to be the most favorable phase on different metal surfaces prior to graphene nucleation. However, unlike the graphene that widely studied both theoretically and experimentally, carbon…

Graphene, with its unique band structure, mechanical stability, and high charge mobility, holds great promise for next-generation electronics. Nevertheless, its zero band gap challenges the control of current flow through electrical gating,…

It is generally assumed that the carbon atoms of graphitic samples and their finite analogs have sizable quadrupole moments, with the out-of-plane component ($Q^{\rm C}_{20}$ in traceless spherical coordinates) being the dominate…

Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…

We report the synthesis and optical characterization of fully inorganic gradientshell CdSe/CdZnS nanocrystals (NCs) with high luminescence quantum yield (QY, 50 percent), which were obtained by replacing native oleic-acid (OA) ligands with…

It is known that, by taking advantage of heteroatom doping, the electronic states and transition channels in carbon nano-dots (CNDs) can be effectively modulated. Thus, the photoluminescence (PL) properties of CNDs can be changed. For…

Transmission of low-energetic electrons through two-dimensional materials leads to unique scattering resonances. These resonances contribute to photoemission from occupied bands where they appear as strongly dispersive features of…

Graphene and its van der Waals (vdW) heterostructures provide a unique and versatile playground for explorations of strongly correlated electronic phases, ranging from unconventional fractional quantum Hall (FQH) states in a monolayer…

We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…

In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…

We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum…

While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…

Klein quantum dot (KQD) refers to a QD with quasi-bound states and a finite trapping time, which has been observed in experiments focused on graphene recently. In this paper, we develop a numerical method to calculate local density of…

The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…

Due to its ultra-thin nature, the study of graphene quantum optoelectronics, like gate-dependent graphene Raman properties, is obscured by interactions with substrates and surroundings. For instance, the use of doped silicon with a capping…

At the center of quantum computing1 realization is the physical implementation of qubits - two-state quantum information units. The rise of graphene2 has opened a new door to the implementation. Because graphene electrons simulate…