Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.
Résumé
A theor. study dealing with the microscopic electronic dipole-dipole polarizabilities (static and dynamic) of borazine (B3N3)-doped graphenes in zero- and 2-dimensions is presented. Polarizability is a fundamental property that describes the distortion of the electron cloud in the presence of weak static external elec. fields and delivers important information about the electronic structure and spectroscopic behavior of mols. The robust polarizability trends presented and discussed indicate local cyclic electron delocalization (aromaticity in rings) as the leading element that differentiates zero-dimensional B3N3-doped graphene flakes from 2-dimensional B3N3-doped graphene sheets.