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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...
To achieve an excellent rectification for molecular rectifiers has been an unmet goal to date. Here, we report calculated results on high-performance molecular rectifiers, where two semi-infinite graphene electrodes are periodically doped with boron and nitrogen atoms, respectively. It is surprising to find that there exists a particular coupling selection for energy bands of electrodes to the central...
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