相关论文: Direct observation of ordered configurations of hy…
The electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
We examine theoretically the signatures of magnetic adatoms in graphene probed by scanning tunneling spectroscopy (STS). When the adatom hybridizes equally with the two graphene sublattices, the broadening of the local adatom level is…
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…
Recent scanning tunneling spectroscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM…
Defects in graphene, such as vacancies or adsorbents attaching themselves to carbons, may preferentially take positions on one of its two sublattices, thus breaking the global lattice symmetry. This leads to opening a gap in the electronic…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
We discuss theoretically the local density of states (LDOS) of a graphene sheet hosting two distant adatoms located at the center of the hexagonal cells. By putting laterally a Scanning Tunneling Microscope (STM) tip over a carbon atom, two…
We have used scanning tunneling microscopy (STM) to investigate two types of hydrogen defect structures on monolayer graphene supported by hexagonal boron nitride (h-BN) in a gated field-effect transistor configuration. The first H-defect…
Recent experimental observations have reported that, rather than randomly distributed, nitrogen atoms may prefer to be located on one of the two sub-lattices of graphene. It has been suggested that such a preference may present a possible…
We have performed first-principles studies on adsorption patterns of hydrogen adatoms on uniaxially strained graphene. Our simulation reveals that the adsorption energy of adatoms are sensitive to the strain. Hydrogen adatoms on zigzag…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Intervalley scattering of carriers in graphene at `top' adatoms may give rise to a hidden Kekul\'e ordering pattern in the adatom positions. This ordering is the result of a rapid modulation in the electron-mediated interaction between…
We present an \textit{ab initio} study based on density-functional theory of first- and second-order Raman spectra of graphene-based materials with different stacking arrangements and numbers of layers. Going from monolayer and bilayer…
Observing the individual building blocks of matter is one of the primary goals of microscopy. The invention of the scanning tunneling microscope [1] revolutionized experimental surface science in that atomic-scale features on a solid-state…
We build a tight-binding Hamiltonian describing Co/Ni over graphene, contemplating ATOP (a Co/Ni atom on top of each Carbon atom of one graphene sublattice) and HCP (one Co/Ni atom per Graphene plaquette) configurations. For the ATOP…
Electronic and transport properties of Graphene, a one-atom thick crystalline material, are sensitive to the presence of atoms adsorbed on its surface. An ensemble of randomly positioned adatoms, each serving as a scattering center, leads…
We show that a dilute ensemble of epoxy-bonded adatoms on graphene has a tendency to form a spatially correlated state accompanied by a gap in graphene's electron spectrum. This effect emerges from the electron-mediated interaction between…