Tailoring the Electronic and Magnetic Properties of Peculiar Triplet Ground State Polybenzoid “Triangulene”

摘要

In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with an even number of electrons and atoms but the structure of molecule is such that it is impossible to pair all these electrons. The spins of these two unpaired electrons have two possible orientations: triplet (ferromagnetic) and singlet (antiferromagnetic) state. From the first principles study of free standing triangulene, we found energetically, by koopman’s theory of global reactivity descriptors and frequency calculations that triplet (ferromagnetic) is more stable than singlet (antiferromagnetic) which is in good agreement with the previous results. These elementary studies are technologically compatible as open shell graphene quantum dots could be useful in spintronic and magnetic carbon materials. Further we have also studied the influence of magnetic elements Fe, Co, Ni and Cu on triangulene for their applications in spintronics. Our results suggest that the transitional metal (TM) doped graphene quantum dot is interesting for information readout devices where the TM-ion spin states can be used to store information.