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The magnetic properties based on the armchair-edged graphene nanoribbons (AGNRs) are less studied in currently existing works. Here, the edge modification of AGNR by the transition metal Mn (AGNR-Mn) and further functionalized with monohydrogenation (AGNR-Mn-H) and dihydrogenation (AGNR-Mn-H2) are considered. Our calculations from first-principles method show that they posses three triplet antiferromagnetic...
The polycrystalline structures for graphene are practically unavoidable by the currently existing growth routes, thus the scattering issue of electrons by grain boundary (GBs) becomes a theoretical and an experimental relevant one. Here, magnetic transport properties of the polycrystalline graphene nanoribbons (PGNRs) with a zigzag–armchair–zigzag structure are investigated systematically. It shows...
The zigzag-edged hexagonal graphene quantum rings (ZHGQRs) are sandwiched between two Au electrodes to construct nanojunctions, and their electronic and magnetic properties are investigated by the first-principles method. It shows that there are always significant transmission gaps (semiconductor behavior) for all ZHGQRs but changing in an obvious oscillating manner with variations of the edge width...
We report first-principles calculations on the electronic properties, spin magnetism, and potential applications of the functionalized hexagonal armchair graphene nanoflakes (GNFs). It is found that the gap of the GNF changes in an obvious oscillating manner with the size of its hexagonal defect (antidot), and when the antidot is large enough, it will lead to a prominent splitting of the α-spin and...
Formation of graphite intercalation compounds (GICs) of iron chloride in propylene carbonate PC by electrolysis was studied. Three types of structure with different interplanar distance, d 1 , were observed. The single phase of the new type having the d 1 -value of 1.03 nm (named β-type) was synthesized in dilute solution of less than 1 m. The γ-type GICs with a d 1 -value...
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