Clar's Theory, STM Images, and Geometry of Graphene Nanoribbons
作者： Tobias Wassmann , Ari P. Seitsonen , A. Marco Saitta , Michele Lazzeri , Francesco Mauri
DOI: 10.1021/JA909234Y
关键词:
摘要: We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict stability, \pi-electron distribution, geometry, electronic/magnetic structure graphene nanoribbons with different hydrogen edge terminations. use density functional obtain equilibrium atomic positions, simulated scanning tunneling microscopy (STM) images, energies, band gaps, edge-induced strains ribbons we analyze in terms Clar formulas. Based on their representation, propose classification scheme for groups configurations similar bond length alternations, STM patterns, Raman spectra. Our simulations how images spectra can be used identify type termination.
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