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Register a new userOn the electronic structure of silicene on Ag substrate: strong hybridization effects
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The electronic structure of the recently synthesised (3x3) reconstructed silicene on (4x4) Ag(111) is investigated by first-principles calculations. New states emerge due to the strong hybridization between silicene and Ag. Analyzing the nature and composition of these hybridized states, we show that i) it is possible to clearly distinguish them from states coming from the Dirac cone of free-standing silicene or from the sp-bands of bulk Ag and ii) assign their contribution to the description of the linearly dispersing band observed in photoemission. Furthermore, we show that silicene atoms contribute to the Fermi level, which leads to similar STM patterns as observed below or above the Fermi level. Our findings are crucial for the proper interpretation of experimental observations.
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Recent transport measurements on thin graphite films grown on SiC show large coherence lengths and anomalous integer quantum Hall effects expected for isolated graphene sheets. This is the case eventhough the layer-substrate epitaxy of these films implies a strong interface bond that should induce perturbations in the graphene electronic structure. Our DFT calculations confirm this strong substrate-graphite bond in the first adsorbed carbon layer that prevents any graphitic electronic properties for this layer. However, the graphitic nature of the film is recovered by the second and third absorbed layers. This effect is seen in both the (0001)and $(000bar{1})$ 4H SiC surfaces. We also present evidence of a charge transfer that depends on the interface geometry. It causes the graphene to be doped and gives rise to a gap opening at the Dirac point after 3 carbon layers are deposited in agreement with recent ARPES experiments (T.Ohta et al, Science {bf 313} (2006) 951).
We have investigated the electronic structure of graphene supported on Re(0001) before and after the intercalation of one monolayer of Ag by means of angle-resolved photoemission spectroscopy measurements and density functional theory calculations. The intercalation of Ag reduces the graphene-Re interaction and modifies the electronic band structure of graphene. Although the linear dispersion of the {pi} state of graphene in proximity of the Fermi level highlights a rather weak graphene-noble metal layer interaction, we still observe a significant hybridization between the Ag bands and the {pi} state in lower energy regions. These results demonstrate that covering a surface with a noble metal layer does decouple the electronic states, but still leads to a noticeable change in the electronic structure of graphene.
Developing characterization techniques and analysis methods adapted to the investigation of nanoparticles (NPs) is of fundamental importance considering the role of these materials in many fields of research. The study of actinide based NPs, despite their environmental relevance, is still underdeveloped compared to that of NPs based on stable and lighter elements. We present here an investigation of ThO2 NPs performed with High-Energy Resolution Fluorescence Detected (HERFD) X-ray Absorption Near-Edge Structure (XANES) and with ab initio XANES simulations. The first post-edge feature of Th L3 edge HERFD XANES disappears in small NPs and simulations considering non-relaxed structural models reproduce the trends observed in experimental data. Inspection of the simulations from Th atoms in the core and on the surface of the NP indeed demonstrates that the the first post-edge feature is very sensitive to the lowering of the number of coordinating atoms and therefore to the more exposed Th atoms at the surface of the NP. The sensitivity of the L3 edge HERFD XANES to low coordinated atoms at the surface stems from the hybridization of the d-Density of States (DOS) of Th with both O and Th neighboring atoms. This may be a common feature to other oxide systems that can be exploited to investigate surface interactions.
In this Letter, we present the first non-contact atomic force microscopy (nc-AFM) of a silicene on silver (Ag) surface, obtained by combining non-contact atomic force microscopy (nc-AFM) and scanning tunneling microscopy (STM). STM images over large areas of silicene grown on Ag(111) surface show both (sqrt13xsqrt13)R13.9{deg} and (4x4) superstructures. For the widely observed (4x4) structure, the nc-AFM topography shows an atomic-scale contrast inversion as the tip-surface distance is decreased. At the shortest tip-surface distance, the nc-AFM topography is very similar to the STM one. The observed structure in the nc-AFM topography is compatible with only one out of two silicon atoms being visible. This indicates unambiguously a strong buckling of the silicene honeycomb layer.
Angle-resolved photoemission spectroscopy and Auger electron spectroscopy have been applied to study the intercalation process of silver underneath a monolayer of graphite (MG) on Ni(111). The room-temperature deposition of silver on top of MG/Ni(111) system leads to the islands-like growth of Ag on top of the MG. Annealing of the as-deposited system at temperature of 350-450 C results in the intercalation of about 1-2 ML of Ag underneath MG on Ni(111) independently of the thickness of pre-deposited Ag film (3-100 A). The intercalation of Ag is followed by a shift of the graphite-derived valence band states towards energies which are slightly larger than ones characteristic for pristine graphite. This observation is understood in terms of a weakening of chemical bonding between the MG and the substrate in the MG/Ag/Ni(111) system with a small MG/Ni(111) covalent contribution to this interaction.
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