相关论文: Electronic structure of C60 / graphite
In this paper we present calculations of single-particle excitation spectra of neutral and three-electron-doped Hubbard C$_{60}$ molecules and monolayers from large-scale quantum Monte Carlo simulations and cluster perturbation theory. By a…
Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C$_{60}$ and forms endohedral supramolecular complex H$_2$@C$_{60}$. In this confinement hydrogen acquires new properties. Its translational motion…
We synthesize and spectroscopically investigate monolayer C$_{60}$ on the topological insulator (TI) Bi$_4$Te$_3$. This C$_{60}$/Bi$_4$Te$_3$ heterostructure is characterized by excellent translational order in a novel (4 x 4) C$_{60}$…
Recent direct experimental observation of multiple highly-dispersive C$_{60}$ valence bands has allowed for a detailed analysis of the unique photoemission traits of these features through photon energy- and polarization-dependent…
We observe, with angle-resolved photoemission, a dramatic change in the electronic structure of two C60 monolayers, deposited respectively on Ag (111) and (100) substrates, and similarly doped with potassium to half-filling of the C60…
We have investigated the conductance properties of C60-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors, employing a combination of molecular-dynamics simulations, semiempirical electronic…
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initiomethods, those of solid C60, specifically its optical…
In this work, we determine the effects of temperature on the magnetoplasmon spectrum of an electrically modulated graphene monolayer as well as the two-dimensional electron gas (2DEG). The intra-Landau-band magnetoplasmon spectrum within…
In heterostructures consisting of different transition-metal dichalcogenide monolayers, a staggered band alignment can occur, leading to rapid charge separation of optically generated electron-hole pairs into opposite monolayers. These…
Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…
The thermoelectric response of high mobility single layer epitaxial graphene on silicon carbide substrates as a function of temperature and magnetic field have been investigated. For the temperature dependence of the thermopower, a strong…
The optical properties of C$_{60}$ single crystals, intercalated with nitrogen molecules, were investigated by the spectral-luminescence method in the temperature range 20 - 230 K. The saturation was carried out under the pressure of 30…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
We investigate the optical properties of bromine intercalated highly orientated pyrolytic graphite (Br-HOPG) and provide a novel interpretation of the data. We observe new absorption features below 620 meV which are absent in the absorption…
We discuss Molecular Dynamics (MD) computer simulations of tetracosane (C24H50) monolayer physisorbed onto a graphite surface. The alkane molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an…
We study the influence of different metallic substrates on the electron induced heating and heat dissipation of single C60 molecules in the junction of a low temperature scanning tunneling microscope. The electron current passing through…
We propose a theoretical approach to quantitatively determine the photothermally driven enhancement of molecular mobility of graphene-indomethacin mixtures under infrared laser irradiation. Graphene plasmons absorb incident electromagnetic…
Temperature influences the performance of two-dimensional materials in optoelectronic devices. Indeed, the optical characterization of these materials is usually realized at room temperature. Nevertheless most {\it ab-initio} studies are…
Ambipolar transport has been realised in blends of the molecular hole conductor Cu-phthalocyanine (CuPc) and the electron conducting fullerene C60. Charge carrier mobilities and the occupied electronic levels have been analyzed as a…
Vanadium disulfide (VS_{2}) attracts elevated interests for its charge-density wave (CDW) phase transition, ferromagnetism, and catalytic reactivity, but the electronic structure of monolayer has not been well understood yet. Here we report…