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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...
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...
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