Concavity Effects on the Optical Properties of Aromatic Hydrocarbons

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• 作者：Caterina Cocchi ; Deborah Prezzi ; Alice Ruini ; Marilia J. Caldas ; Annalisa Fasolino ; Elisa Molinari
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：June 20, 2013
• 年：2013
• 卷：117
• 期：24
• 页码：12909-12915
• 全文大小：438K
• 年卷期：v.117,no.24(June 20, 2013)
• ISSN：1932-7455

文摘

We study the modifications on the ground and excited state properties of polycyclic aromatic hydrocarbons (PAHs), induced by the variation of concavity and 蟺-connectivity. Inspired by experimentally feasible systems, we study three series of PAHs, from H-saturated graphene flakes to geodesic buckybowls, related to the formation of fullerene C₆₀ and C₅₀-carbon nanotube caps. Working within the framework of quantum chemistry semiempirical methods AM1 and ZINDO/S, we find that the interplay between concavity and 蟺-connectivity shifts the bright optical lines to higher energies and introduces symmetry-forbidden dark excitations at low energy. A generally good agreement with the available experimental data supports our results, which can be viewed as the basis for designing optical properties of novel curved aromatic molecules.