Electronic and magnetic structures of coronene-based graphitic nanoribbons

文献情報

出版日 2013-12-16

DOI 10.1039/C3CP54496F

インパクトファクター 3.676

著者

Aldilene Saraiva-Souza, Zachary Bullard, Dayvison Weber Maia, Antônio Gomes Souza Filho, Eduardo Costa Girão

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要旨

We study the electronic properties of a series of coronene-derived graphitic nanoribbons recently synthesized in a pre-programmed, nanotube assisted, chemical route [Talyzin et al. Nano Lett., 2011, 11, 4352 and Fujihara et al. J. Phys. Chem. C, 2012, 116, 15141]. We employ a combination of density functional theory and spin-polarized tight-binding methods to show how details of the molecular building blocks and their assembly uniquely determine the electronic structure of the resulting ribbon. We demonstrate the onset of multiple magnetic states for these systems and a non-trivial dependence of the electronic bandgap with both atomic structure and spin configuration, which make these coronene-based ribbons potential candidates for applications in nanoelectronics.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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