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The graphene-based gas sensors are limited by the weak physisorption to gas molecules, and the doping of silicon is an effective way to enhance its sensitivity. By density functional investigations, we reported a novel SiC5 siligraphene (g-SiC5) with great potential in detecting and sensing some specific air pollutants. The g-SiC5 is semimetallic as graphene is, possessing good structural and thermal...
In situ boron or nitrogen doping in chemical vapor deposition growth of graphene on Cu (111) surface was extensively investigated by first-principles calculations. It was found that, during graphene growth, both boron and nitrogen atoms can be incorporated onto the graphene edge by overcoming the medium barriers of 1.50 and 1.95 eV, respectively. And, once a boron or nitrogen atom has been embedded...
We investigate the effect of twisting on the electronic, magnetic and transport properties of zigzag graphene nanoribbon (ZGNR) using density functional theory (DFT) calculations. We compare electronic and magnetic properties of ZGNR in both planar and 180°-twisted geometries. Furthermore, combining DFT with the nonequilibrium Green’s function method (NEGF), we examine the quantum conductance of twisted...
Based on the experimental observations, amorphous structural models of graphene oxides (GOs) were constructed and investigated by first-principles computations. Geometric structures, thermodynamic stabilities, and electron density of states of these amorphous GO models were examined and compared with the previously proposed ordered GO structures. The thermodynamically most favorable amorphous GO models...
The effects of growth conditions, such as methane flow rates and type of substrate on the distribution, structure and properties of nanotubes were examined. A scanning electron microscope equipped with a Raman spectrometer enabled us to obtain critical information about the structure and electrical properties of the nanotubes simultaneously, and it was shown that these were highly dependent on the...
Multi-walled carbon nanotube (MWNT) composites were fabricated using the screw extrusion and injection technique. The polymer-wrapped MWNTs were dispersed in fumed silicon dioxide with the help of ultrasonic stirring, and then further dispersed in a high density polyethylene (HDPE) matrix by a twin-screw extruder. It was found that there was a critical MWNT concentration around 1.0 wt% where a fine...
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