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This thesis studies two important carbon structures, graphene and carbon nanotubes, with the purpose of understanding how their three-dimensional electron density distribution affects the way fast ions interact with them. <br /><br /> A brief introduction to research in pure carbon structures is made. We then use different models to calculate the equilibrium electron density distribution in graphene and carbon nanotubes. <br /><br /> In the second part of the thesis we investigate fast ions moving parallel to a graphene sheet and experiencing forces due to the dynamic polarization of carbon valence electrons. Using the three-dimensional electron density distribution of graphene, we calculate the force directly opposing the ion's motion (stopping force), as well as the force which bends the ion's trajectory towards the sheet (image force). It is our purpose to compare these results with those based on a two-dimensional hydrodynamic model of graphene, which approximates the electron distribution of graphene by a charged fluid confined to the two-dimensional plane of the sheet. <br /><br /> The results obtained for interactions of ions with a single graphene sheet should be useful for a further analysis of ion channeling through carbon nanostructures.

Ultrathin graphite films, with thickness from 1-30 atomic layers, are grown on the Si-terminated and C-terminated faces of 6H-SiC and 4H-SiC via thermal desorption of silicon in an ultrahigh vacuum (UHV) chamber or in a high-vacuum RF furnace. Graphite LEED patterns and atom-resolved STM images on graphite films prove that epitaxial growth is achieved on both faces of the SiC substrate. The thickness of graphite films is estimated with modeling the Si:C Auger peak intensities. Through LEED and STM investigations of monolayer graphite grown on the Si-face of SiC(0001) surface, we show the existence of a SiC 6R3*6R3 reconstructed layer between graphite films and the SiC substrate. The complicated LEED patterns can be interpreted partially by the kinematic scattering of the interfacial layer and the 6*6 surface corrugation. Further scanning tunneling spectroscopy (STS) measurements indicate that the graphite films remain continuous over the steps between domains. Carbon nanotubes and carbon nanocaps cover about 40% of the graphitized C-face of SiC. The remaining areas are flat graphite films. Graphite ribbons were made through E-beam lithography. After the lithography process, the graphitic features remain on flat region underneath HSQ residues.

This research has discussed the graphene growth mechanism and the achievement, the main purpose is to try the best method to grow graphene which is large size, uniform, and continue. The main issue is about growth and characterizations in full text which is separated by thermal annealing 6-H SiC(001) and chemical vapor deposition on the copper foil to grow graphenen. For instances, to adjust the growth parameters and the growth methods to get graphene and to control the quality, to analysis the number of layers, to research the characterizations during growth process, and to find the better transfer method are all the important focus in this paper. The morphology of samples is studied by SEM, AFM, STM, OM and so on, further the thickness of graphene layers can be observed by AFM and STM. Due to the limit of instruments, the thickness of graphene layer (~0.35 nm) and the thickness of 6-H SiC(001) steps (~1.5 nm) are not easy to observe actually. Raman spectroscopy is the main analysis tool I have employed, it is the fast way to calculate the number of layers (G, 2D band). In addition, Raman scattering is able to know the information of electronic structure variation (2D band), to investigate the stress which is caused by substrate and to estimate the quality of graphene (D, G band). Finally, I take chemical vapor deposition to grow graphenen on the copper foil. Sample is successfully transferred onto SiO2, and the number of graphene layers is estimated to be about two and the structure is AA stacking from these data. The data also shows the graphene is large size, uniform, and continue.

In this study, the nanocomposite of graphene and PMMA at the different volume fractions was investigated by molecular dynamics and dissipative particle dynamics simulations. The MD simulation can be performed to simulate the nanocomposite system at different weight fractions to obtain the different repulsive parameters. After obtaining the repulsive parameters, the DPD simulation can be utilized to study the equilibrium phase of graphene and PMMA nanocomposite. From our result, all equilibrium phases at different volume fractions are cluster. However, it is difficult to enhance the property for nanocomposite material due to the aggregated graphene (cluster). Hence, we change the interaction repulsive parameters to stand for the different degrees of functionalized graphene. When the interaction repulsive parameter is smaller than 80, the equilibrium phase is dispersion. In addition, the different number of functionalized garphene bead per graphene was studied, and results show that the equilibrium phase is dispersion when all graphene beads per graphene are functionalized.

Recently there is a lot of interest in the study of Sturm-Liouville problems on graphs, called quantum graphs. However the study on cyclic quantum graphs are scarce. In this thesis, we shall rst consider a characteristic function approach to the spectral analysis for the Schrodinger operator H acting on graphene-like graphs|in nite periodic hexagonal graphs with 3 distinct adjacent edges and 3 distinct potentials de ned on them. We apply the Floquet-Bloch theory to derive a Floquet equation with parameters theta_1, theta_2, whose roots de ne all the spectral values of H. Then we show that the spectrum of this operator is continuous. Our results generalize those of Kuchment-Post and Korotyaev-Lobanov. Our method is also simpler and more direct. Next we solve two Ambarzumyan problems, one for graphene and another for a cyclic graph with two vertices and 3 edges. Finally we solve an Hochstadt-Lieberman type inverse spectral problem for the same cyclic graph with two vertices and 3 edges. Keywords : quantum graphs, graphene, spectrum, Ambarzumyan problem, inverse spectral problem.

The first-principles calculation method has been used to obtain electronic and structural properties of few-layer-graphenes (FLG) with and without an external electric potential Vext. For Vext=0, the AB stacked two-layer FLG has a band overlapping of 9meV. However, an energy gap (Eg) emerges when Vext is greater than about 0.04Volts. Beyond this threshold, Eg increases monotonically with the increase of Vext. The Eg vs. Vext result suggests a semi-metal-semiconductor transition in the AB stacked two-layer FLG, which can be utilized as a nanoscale electronic switch. Three- and four-layer AB stacked FLG¡¦s don¡¦t have a similar dependence of Eg on Vext

In this thesis, we first investigate the physical properties of some metal atoms, molecules and their clusters. We then study the interaction of these with silicon and graphene surfaces. The adsorption of NH3 and H2S molecules on Au3Pt3 is also studied. We calculate the equilibrium atomic structures of metal clusters using density functional theory (DFT) up to eight atoms. The electronic structures of these free and adsorbed clusters are also calculated in detail. We find that the adsorption generally modifies the structure of the Au3Pt3 cluster and the adsorbate (NH3 and H2S ). We also study the site-dependent shapes of the Au8 cluster, associated adsorption energies, band structures and the corresponding charge distribution for the S i(100) asymmetric surface. We show that the electronic properties of the cluster and the substrate complex change with the location of the cluster on the surface. We study the AunPtn clusters on graphene surface. We observe that graphene can be metallic or semiconducting depending on the number of Au and Pt atoms in the cluster and the charge transfer between the cluster and the graphene. We have studied bismuth both as an adsorbate and substitutional dopant in graphene. We have shown that bismuth causes a weak p-type doping for the adsorption case within generalized gradient approximation (GGA), but it n-dopes graphene when it is substitutional and for the adsorption case within local density approximation (LDA). Our results are in agreement with recent angle-resolved photoemission results for the weak adsorption.

Thesis (Ph. D.)--Rutgers University, 2009. / "Graduate Program in Materials Science and Engineering." Includes bibliographical references (p. 134-150).

Thesis (Ph. D.)--University of California, Riverside, 2009. / Includes abstract. Available via ProQuest Digital Dissertations. Title from first page of PDF file (viewed March 8, 2010). Includes bibliographical references (p. 59-64). Also issued in print.