We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict the stability, the pi-electron distribution, the geometry, and the electronic/magnetic structure of graphene nanoribbons with different hydrogen edge terminations. We use density functional theory to obtain the equilibrium atomic positions, simulated scanning tunneling microscopy (STM) images, edge energies, band gaps, and edge-induced strains of graphene ribbons that we analyze in terms of Clar formulas. On the basis of their Clar representation, we propose a classification scheme for graphene ribbons that groups configurations with similar bond length alternations, STM patterns, and Raman spectra. Our simulations show how STM images and Raman spectra can be used to identify the type of edge termination.
Clar's Theory, pi-Electron Distribution, and Geometry of Graphene Nanoribbons / Wassmann, Tobias; Seitsonen, Ari P.; Saitta, A. Marco; Lazzeri, Michele; Mauri, Francesco. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 132:10(2010), pp. 3440-3451. [10.1021/ja909234y]
Clar's Theory, pi-Electron Distribution, and Geometry of Graphene Nanoribbons
Mauri, Francesco
2010
Abstract
We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict the stability, the pi-electron distribution, the geometry, and the electronic/magnetic structure of graphene nanoribbons with different hydrogen edge terminations. We use density functional theory to obtain the equilibrium atomic positions, simulated scanning tunneling microscopy (STM) images, edge energies, band gaps, and edge-induced strains of graphene ribbons that we analyze in terms of Clar formulas. On the basis of their Clar representation, we propose a classification scheme for graphene ribbons that groups configurations with similar bond length alternations, STM patterns, and Raman spectra. Our simulations show how STM images and Raman spectra can be used to identify the type of edge termination.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.