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Metallic carbon has received long-standing attentions for its fascinating applications in superconductivity, electronic devices and high-performance anode materials. Here we design two types of metallic carbon phases, namely O-type and T-type carbon, using self-assembling diamond nanostripes as building block and CC bond as linkers. These O-type and T-type allotropes are energetically more favorable...
We used density functional theory to study the reaction mechanisms of chemical reduction of graphene oxide (GO) by the sulfur-containing compounds HSO 3− and H 2 SO 3 . We studied the reaction energy profiles for the following reactions: dehydroxylation of GO with one and two hydroxyl groups, de-epoxidation of GO with one or two epoxy groups and decarboxylation and decarbonylation...
The graphene grain boundaries with periodic length up to 18Å have been studied using density functional theory. Atomic structures, thermodynamic stabilities and electronic properties of 40 grain boundaries with symmetric and nonsymmetric structures were investigated. According to the arrangements of pentagons and heptagons on the boundary, grain boundaries were cataloged into four classes. Some nonsymmetric...
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...
Based on armchair carbon nanotubes (CNTs), we construct the structural models of symmetric armchair carbon nanotori of different tubular/radial diameters. Tight-binding (TB) calculations show that the energetic stabilities of these carbon nanotori rely on their symmetries and tubular diameters closely. Density functional theory (DFT) calculations on a carbon nanotorus with substitutional B/N doping...
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