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The functionalization of graphene (a single graphite layer) by the addition of transition metal atoms of Mn, Fe and Co to its surface has been investigated computationally using density functional theory. In the calculation, the graphene surface supercell was constructed from a single layer of graphite (0001) surface separated by vertical vacuum layers 2 nm(More)
First-principles spin-polarized calculations have been conducted to investigate the structural, electronic and magnetic properties of 3d transition metal Mn doping into two typical sites in the upper layer of bilayer graphene with the AB Bernal structure. One of the doping sites is above the center of a carbon hexagon of the lower graphene layer (called the(More)
We developed a non-mechanical straining method to simultaneously modulate the bandgap and photoluminescence (PL) quantum efficiency of a synthesized molybdenum disulfide (MoS2) monolayer on SiO2, by vacuum annealing and subsequent quick cooling in ethanol. Influences of the thermal treatments at different temperatures from 100 °C to 600 °C on the PL and(More)
Using first principles calculations, we investigate the atomic and electronic structure of carbon nanowires (CNWs) as the carbon chain inserted into single wall carbon nanotubes (SWCNTs). It indicates that the (5,5) CNW system exhibits metallic character, however, the insertion of carbon chain can transit a semi-conducting (9,0) SWCNT into a metallic.
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