The structural properties of boron and nitrogen atoms added on benzene (Bz) molecule are studied using density functional theory within Gaussian 03 program package. The adsorption energy, HOMO-LUMO energy gap (D H-L ) and also the optimized bond lengths (C-C and C-H bond lengths) of the structures are evaluated. In this work, three adsorption sites for both boron and nitrogen were selected, hollow site (H), middle site (M) and top site (T), as their initial positions. It is found that for boron adsorption on Bz molecule, the relaxed middle site configuration has the most stable geometry, while in NBz, we obtained similar positions after optimization process. We have also illustrated that the relaxed NBz positions are in higher stability than the relaxed BBz positions. As a consequence, it is found that the stability of an isolated benzene molecule increases by adding boron or nitrogen on top of it.
This project involves discovering the electronic and magnetic properties of nanometer-sized phosphorene structures with triangular shapes in both zigzag and armchair termination types. The goal is to discuss the relationship between the electronic states belonging to the different conditions of these phosphorene quantum dots and their intrinsic magnetic properties. For this purpose, we consider electronic interactions utilizing the spin-polarized density functional theory calculations, and then the results compare with the data generated from tight-binding calculations. Both descriptions yield mid-gap states in the spectrum of ferromagnetic structures. Our results in non-spin computations without any geometry optimization were matched by tight-binding calculations which shows that the tight-binding method is an inefficient approximation in analyzing the optimized spin samples. Unlike graphene, in our spin-polarized calculations, we have obtained empty mid-gap states in the spectrum of ferromagnetic triangular phosphorene quantum dots. The edge atoms of these structures are known as the magnetic atoms with an unequal contribution of spin up and spin down. To prevent deforming the initial structures, the dangling bonds at the edge atoms were passivated in two types, fully hydrogenated and partial passivation with oxygen atoms. Oxygen doping was required for introducing magnetism to the non-spin edges of the fully hydrogenated case.
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