On the efficient calculation of the quantum properties (dipolar moments) of the molecular heteroatomic (nitrogen) polycyclic aromatic hydrocarbons

摘要

In this work, we have developed an efficient (very fast) theoretical methodology able to calculate the quantum properties of any molecular heteroatomic PAH. If all the heteroatoms are Nitrogens, we can obtain these results directly from its chemical formula. We have obtained and analyzed the electric dipolar moment of 43 small Nitrogen PAHs (NPAHs). We have obtained the atomic spin densities of several large (5,000 atoms) molecular Nitrogen Graphene Nanoribbons (GNRs), which have the Nitrogen atoms in the same zig-zag edge. According to our computational results, this kind of molecular Nitrogen GNRs should have significant ferroelectric and ferromagnetic properties.