Static and Field-Oriented Properties of Bowl-Shaped Polynuclear Aromatic Hydrocarbon Fragments

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• 作者：Laura Zoppi ; Andrea Ferretti ; Kim K. Baldridge
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：November 12, 2013
• 年：2013
• 卷：9
• 期：11
• 页码：4797-4804
• 全文大小：365K
• 年卷期：v.9,no.11(November 12, 2013)
• ISSN：1549-9626

文摘

First principles techniques are used to investigate the structure, linear polarizability, and field-oriented property trends of the series of bowl shaped polynuclear aromatic hydrocarbon fragments, C₂₀H₁₀, C₃₀H₁₀, C₄₀H₁₀, and C₅₀H₁₀. Such structures represent a sequence of minimalistic, capped bucky tube units based on the corannulene molecule, with interesting technological promise imparted by their curvature. Specific issues associated with how the intrinsic dipole and static linear polarizability influences the orientation of these structures in the presence of an external electric field are addressed and shown to correlate well with a simple analytical model. At moderate electric fields, the induced dipoles become comparable and even larger than the intrinsic dipoles due to the large in-plane polarizabilities in these systems. This generates a nontrivial and field dependent orientation of the molecule that can be exploited, for example, to induce switching behavior within molecular nanojunctions.