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Electronic density of states (DOSs) of adsorbed H2, doped Al and graphene for both the H 2 /graphene and H 2 /Al-doped-graphene systems as shown in panel (a) and panel (b), respectively.(Reproduced with permission from Ref. (Ao et al., 2009a). Copyright 2009, AIP)
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Citations
... [22,23] Among them, aluminium atom is one of most used dopants towards doping process of graphene for different purpose. [24][25][26][27][28][29][30][31] In our previous work, we used Al-doped graphene as an adsorbent for acetyl halide molecules. We noticed very high adsorption of these molecules. ...
We studied the adsorption of Cyanuric fluoride (CF) and s-triazine (ST) molecules on the surface of pristine as well as Al-doped graphenes by using density functional theory calculations (DFT). Our results reveal low adsorption on the surface of pristine graphene; but by modification of surface using aluminum, resulted Al-doped graphene becomes more reactive towards both CF and ST molecules. We aimed to focus on the adsorption energy, electronic structure, charge analysis, density of state (DOS) and global indices of each system upon adsorption of CF and ST molecules on the above-mentioned surfaces. Our calculated adsorption energies for the most stable position configurations of CF and ST on Al-doped graphene were -76.53 kJ mol−1 (-57.45 kJ mol−1 BSSE corrected energy) and -115.55 kJ mol−1 (-86.87 kJ mol−1 BSSE corrected energy), respectively, which point to the chemisorption process. For each CF and ST molecule, upon adsorption on the surface of Al-doped graphene, the band gap of HOMO-LUMO was reduced considerably and it becomes a p-type semiconductor whereas there is no hybridization between the above-mentioned molecules and pristine graphene.
... Based on the kind of dopant, they are lots of papers showing the enhanced properties of graphene [13][14][15]. Among them, Aluminum atom is one of most used dopants toward doping process of graphene for different purpose [10,11,[16][17][18][19][20][21][22][23][24][25]. Typically doping of Aluminum into graphene modifies the electron density allocations around the doped atom. ...
... All geometry optimizations and energy analyses were performed using Gaussian 03 program package [28] with density functional theory (DFT) at the level of B3LYP/6-31G(d,p). The DFT method has been chosen because of the accuracy associated [4][5][6][7][8][9][10][11][12][13][15][16][17][18][19][20][21][22][23][29][30][31][32][33][34]. Before energy calculations, all atoms were allowed to be relaxed. ...
... It is established that higher sensitivity of graphene toward different molecules could be achieved by doping metals [12][13][14][15][16] Theoretic studies show that the replacement of atom by doping could modify the band structure of graphene [17][18][19] so the applications of graphene could be mainly enhanced. As a dopant, Aluminum atom has been used toward doping process of graphene for diverse principles [20][21][22][23][24][25][26][27][28][29]. Characteristically, doping of Al into graphene transforms the electron density allotment in around of the doped atom. ...
... Conductivities of pure perfect and Al-doped graphene for EDOS of[9] FIGURE 4 Conductivities of pure perfect and N-and B-doped graphene for EDOS of[10] ...
Electromagnetic properties of nanocarbon systems are essential for the creation of various nanoelectronic devices. Our major attention is focused on CNTs, graphene nanostructures (e.g., GNR and GNF), graphene-based aerogels (GBA) and CNT-based aerogels (CNT-BA) as the basis for high-speed nanoelectronics and prospective nanosensors. Special attention is paid to fundamental properties of CNTs, GNRs and various CNT-Me, GNR-Me, CNT-graphene interconnects. Nanosystems of 3D GBA and CNT-BA are regarded as complicated systems made up of basic nanocarbon interconnected elements. Technological interest to contacts of CNTs or GNRs with other conducting elements in nanocircuits, FET-type nanodevices, GBA and CNT-BA is the reason to estimate various interconnect resistances, which depend on chirality effects in the interconnects. Simulations of electromagnetic properties in interconnects have been performed to evaluate integral resistances, capacitances and impedances of various topologies (1D, 2D and 3D) in nanodevices, including their frequency properties (GHz&THz).
... During the last years, there has been a growing interest on carbon-based nanostructures like fullerenes, carbon nanotubes and carbon nanofibers due to their remarkable and tuneable mechanical, electronic and electrochemical properties [15][16][17]. Many applications and potential applications have been proposed for these carbon nanostructures devices [18][19][20]. Among the most promising ones, one can mention: semiconductor devices, sensors, energy storage, energy coversion, surface probe for Scanning Probe microscope (SPM) [21][22][23][24], high-strength composites (space and aircraft body parts) and primary source of hydrogen storage media for fuel cells, batteries with improved life [12, 17 and 21]. ...
... These unique ranges of properties [3] result from the reduced dimensionality, inherent to nanosystems with carbon atoms. Carbon nanostructures (fullerenes, carbon nanotubes, carbon nanofibers…), discovered during last decades, have been subject of intensive research for a wide range of applications [4][5][6][7][8] These new forms of carbon are emerging as the main target of many researchers around the world in pursuing the next nanos-cale devices [9][10][11][12][13][14]. Proprieties of nanomaterials in general and Carbon Nanostructures (CNSs) in particular can range in two groups. Those predict by Quantum Mechanic and other not predict by any principle but, only by nanometric reality [15][16][17]. ...
The ability to control the nanoscale shape of carbon nanostructures during wide-scale synthesis process is an
essential goal in research for Nanotechnology applications. This paper reports a significant progress toward that
goal. Variant CVD has been used for the synthesis of the samples studied. Curvature, hybridization and contamination
are analyzed using Electron Microscopies and XANES spectroscopy. The investigations of the results
show that four types of samples are obtained. They are carbon nanotubes (CNTs), carbon nanofibers (CNFs),
carbon nanowalls (CNWs) and carbon nanoparticles (CNPs). Almost all of them have catalyst nanoparticles
(metal) on top in top growth model or on base in base growth model and encapsulated or adsorbed in sidewalls.
The orientation of tubular carbon nanomaterials depends on operating parameters. They are classified in three
groups: the poorly oriented, the medium oriented and the highly oriented. Their contamination (radicals, atoms
and molecules) and hybridization are intrinsically related to the curvature of their graphene layers. XANES
spectroscopy allows quantitative characterization of nanomaterials.
The chapter presents functionalized CNT and GNR nanostructures as the basis for the creation of physical, chemical and biochemical nanosensors. We have shown in our simulations the sensitivity of electron conductivity of FET-type nanodevices (based on CNTs and GNRs) to local doping by nitrogen and boron. This phenomenon provides the prospective of creating nanosensors.
