84 research outputs found
Graphene on the C-terminated SiC (000 ) surface: An ab initio study
The atomic and electronic structures of a graphene layer on top of the
reconstruction of the SiC (000) surface are studied from
ab initio calculations. At variance with the (0001) face, no C bufferlayer is
found here. Si adatoms passivate the substrate surface so that the very first C
layer presents a linear dispersion characteristic of graphene. A small
graphene-substrate interaction remains in agreement with scanning tunneling
experiments (F.Hiebel et al. {\it Phys. Rev. B} {\bf 78} 153412 (2008)). The
stacking geometry has little influence on the interaction which explains the
rotational disorder observed on this face.Comment: 4 pages, 3 figures, additional materia
Impact of local stacking on the graphene-impurity interaction: theory and experiments
We investigate the graphene-impurity interaction problem by combining
experimental - scanning tunneling microscopy (STM) and spectroscopy (STS) - and
theoretical - Anderson impurity model and density functional theory (DFT)
calculations - techniques. We use graphene on the SiC(000-1)(2x2)_C
reconstruction as a model system. The SiC substrate reconstruction is based on
silicon adatoms. Graphene mainly interacts with the dangling bonds of these
adatoms which act as impurities. Graphene grown on SiC(000-1)(2x2)_C shows
domains with various orientations relative to the substrate so that very
different local graphene/Si adatom stacking configurations can be probed on a
given grain. The position and width of the adatom (impurity) state can be
analyzed by STM/STS and related to its local environment owing to the high bias
electronic transparency of graphene. The experimental results are compared to
Anderson's model predictions and complemented by DFT calculations for some
specific local environments. We conclude that the adatom resonance shows a
smaller width and a larger shift toward the Dirac point for an adatom at the
center of a graphene hexagon than for an adatom just on top of a C graphene
atom.Comment: 13 pages, 6 figures, Accepted for publication in Phys. Rev.
Single 3 transition metal atoms on multi-layer graphene systems: electronic configurations, bonding mechanisms and role of the substrate
The electronic configurations of Fe, Co, Ni, and Cu adatoms on graphene and
graphite have been studied by x-ray magnetic circular dichroism and charge
transfer multiplet theory. A delicate interplay between long-range interactions
and local chemical bonding is found to influence the adatom equilibrium
distance and magnetic moment. The results for Fe and Co are consistent with
purely physisorbed species having, however, different 3-shell occupancies on
graphene and graphite ( and , respectively). On the other hand,
for the late 3 metals Ni and Cu a trend towards chemisorption is found,
which strongly quenches the magnetic moment on both substrates.Comment: 7 pages, 4 figure
Recommended from our members
Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface
Weak inter-adsorbate interactions are shown to play a crucial role in determining surface structure, with major implications for its catalytic reactivity. This is exemplified here in the case of acetate bound to Au(110), where the small extra energy of the van der Waals interactions among the surface-bound groups drives massive restructuring of the underlying Au. Acetate is a key intermediate in electro-oxidation of CO2 and a poison in partial oxidation reactions. Metal atom migration originates at surface defects and is likely facilitated by weakened Au–Au interactions due to bonding with the acetate. Even though the acetate is a relatively small molecule, weak intermolecular interaction provides the energy required for molecular self-assembly and reorganization of the metal surface
Recommended from our members
Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110)† †Electronic supplementary information (ESI) available: Supporting experimental methods and supporting discussion are included in the supplementary information. See DOI: 10.1039/c7sc05313d
The relative stability of carboxylates on Au(110) was investigated as part of a comprehensive study of adsorbate binding on Group IB metals that can be used to predict and understand how to control reactivity in heterogeneous catalysis. The binding efficacy of carboxylates is only weakly dependent on alkyl chain length for relatively short-chain molecules, as demonstrated using quantitative temperature-programmed reaction spectroscopy. Corresponding density functional theory (DFT) calculations demonstrated that the bidentate anchoring geometry is rigid and restricts the amount of additional stabilization through adsorbate-surface van der Waals (vdW) interactions which control stability for alkoxides. A combination of scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED) shows that carboxylates form dense local islands on Au(110). Complementary DFT calculations demonstrate that adsorbate–adsorbate interactions provide additional stabilization that increases as a function of alkyl chain length for C2 and C3 carboxylates. Hence, overall stability is generally a function of the anchoring group to the surface and the inter-adsorbate interaction. This study demonstrates the importance of these two important factors in describing binding of key catalytic intermediates
Interplay between edge states and simple bulk defects in graphene nanoribbons
We study the interplay between the edge states and a single impurity in a
zigzag graphene nanoribbon. We use tight-binding exact diagonalization
techniques, as well as density functional theory calculations to obtain the
eigenvalue spectrum, the eigenfunctions, as well the dependence of the local
density of states (LDOS) on energy and position. We note that roughly half of
the unperturbed eigenstates in the spectrum of the finite-size ribbon hybridize
with the impurity state, and the corresponding eigenvalues are shifted with
respect to their unperturbed values. The maximum shift and hybridization occur
for a state whose energy is inverse proportional to the impurity potential;
this energy is that of the impurity peak in the DOS spectrum. We find that the
interference between the impurity and the edge gives rise to peculiar
modifications of the LDOS of the nanoribbon, in particular to oscillations of
the edge LDOS. These effects depend on the size of the system, and decay with
the distance between the edge and the impurity.Comment: 10 pages, 15 figures, revtex
Micro-Raman and micro-transmission imaging of epitaxial graphene grown on the Si and C faces of 6H-SiC
Micro-Raman and micro-transmission imaging experiments have been done on epitaxial graphene grown on the C- and Si-faces of on-axis 6H-SiC substrates. On the C-face it is shown that the SiC sublimation process results in the growth of long and isolated graphene ribbons (up to 600 μm) that are strain-relaxed and lightly p-type doped. In this case, combining the results of micro-Raman spectroscopy with micro-transmission measurements, we were able to ascertain that uniform monolayer ribbons were grown and found also Bernal stacked and misoriented bilayer ribbons. On the Si-face, the situation is completely different. A full graphene coverage of the SiC surface is achieved but anisotropic growth still occurs, because of the step-bunched SiC surface reconstruction. While in the middle of reconstructed terraces thin graphene stacks (up to 5 layers) are grown, thicker graphene stripes appear at step edges. In both the cases, the strong interaction between the graphene layers and the underlying SiC substrate induces a high compressive thermal strain and n-type doping
Exploring graphene formation on the C-terminated face of SiC by structural, chemical and electrical methods
- …