相关论文: Paramagnetic adsorbates on graphene: a charge tran…

The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86…

We investigate a nanoscale dielectric capacitor model consisting of two-dimensional, hexagonal h-BN layers placed between two commensurate and metallic graphene layers using self-consistent field density functional theory. The separation of…

Adsorbed noble gas atoms donate (on the average) a fraction of an electronic charge to the substrate metal. The effect has been experimentally observed as an adsorptive change in the electronic work function. The connection between the…

Interaction with electron donor and acceptor molecules such as aniline and nitrobenzene brings about marked changes in the Raman spectrum and the electronic structure of graphene, prepared by the exfoliation of graphitic oxide.

A transfer matrix method is developed for optical calculations of non-interacting graphene layers. Within the framework of this method, optical properties such as reflection, transmission and absorption for single-, double- and multi-layer…

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…

The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges…

Ultrathin polymer-graphene heterostructures are promising materials for next generation optoelectronic and photovoltaic technologies, while the influence of the polymer's structural variation on interfacial charge transfer remains unclear.…

When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…

Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response.…

Transition metal dichalcogenides like MoS2 can exist many phases like the semiconducting 2H and the metallic 1T phases which have shown intriguing properties for energy and electrocatalytic applications. However, the 2H and 1T phases…

We investigate the possibility of non-destructive electron diffraction imaging of a single molecule to determine its structure. The molecular specimen will be held on a free-standing sheet of graphene. Due to the high conductivity of…

The near-field Coulomb interaction between a nano-emitter and a graphene monolayer results in strong F\"orster-type resonant energy transfer and subsequent fluorescence quenching. Here, we investigate the distance dependence of the energy…

Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…

It is important to understand the electronic interaction between single-walled carbon nanotubes (SWNTs) and graphene in order to use them efficiently in multifunctional hybrid devices. Here we deposited SWNT bundles on graphene-covered…

In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudo-potential based charge density distributions, and it is…

We describe the so-called "Lambda-Zeeman method" to investigate individual hyperfine transitions between Zeeman sublevels of atoms in an external magnetic field of 0.1 mT - 0.25 T. Atoms are confined in a nanocell with thickness L = Lambda,…

The difficulty in determining the mass of a sample increases as its size diminishes. At the nanoscale, there are no direct methods for resolving the mass of single molecules or nanoparticles and so more sophisticated approaches based on…

We study the behavior of charge carriers in graphene in inhomogeneous perpendicular magnetic fields. We consider two types of one-dimensional magnetic profiles, uniform in one direction: a sequence of N magnetic barriers, and a sequence of…

The problem of electrostatic screening of a charged line by undoped or weakly doped graphene is treated beyond the linear-response theory. The induced electron density is found to be approximately doping independent, n(x)~(log x)^2/x^2, at…