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WIREs Comput Mol Sci
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Electron transport and optical properties of curved aromatics

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The extended family of curved carbon π‐systems offers a unique possibility for building up structures with a tunable spectrum of structural and electronic properties. Such a structure–property profile motivates the creative use of these materials as active components in molecular devices. Key to these functional building blocks is the curvature, which confines the electronic states in one or more directions (nanoscale directions) imparting remarkable physical phenomena to a material. In this respect, the formation of electronic excitations in form of excitons has a fundamental role in determining the optical and transport properties of this class of materials. The role of the curvature on electronics properties of curved aromatics is discussed for systems of varying dimensionalities, ranging from 0D (fullerenes, molecular bowls) to 1D (carbon nanotubes) and 3D (bulk crystals). Recent progress in the area of optical and transport properties of the largest classes of curved aromatic systems is discussed, and focus is given to molecules in isolation, molecules on surfaces, crystalline systems, and molecular nanojunctions.

This article is categorized under:

  • Structure and Mechanism > Molecular Structures
Figure 1.

Allotropes of carbon.

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Figure 1.

Corannulene (1), 1,6‐dimethylcorannulene (2), 1,2,5,6‐tetramethylcorannulene (3), 1,6‐diphenylethynylcorannulene (4), and 1,2,5,6‐tetraphenylethynylcorannulene (5).

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Figure 2.

π‐orbital axis vector shown for a nonplanar conjugated carbon atom bonded to atoms 1, 2, 3, through the schematized σ bonds σ1, σ2, σ3, and definition of the angles θσπ made by the π‐orbital to each of the σ bonds. The pyramidalization angle, θp = (θσπ − 90°) is also shown.

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Figure 3.

Curved fullerene fragments showing increasing bowl depth and surface curvature.

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Figure 4.

Three‐dimensional charge density difference of corannulene approaching Cu(111) surface with a six‐member ring tilted configuration: (a) normal isosurface, and (b) transparent isosurface. The isovalues for all isosurfaces are 0.004 e/Å3. (Reprinted with permission from Ref 49. Copyright 2010 American Chemical Society).

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Figure 5.

Crystal structure packing of 4.

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Figure 6.

Crystal structure packing of 5.

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Figure 7.

Energy level diagram showing singlet and triplet charge transfer (CT) excitons (SCT and TCT, respectively), and the lowest direct (D) singlet and triplet excitons (denoted by SD and TD, respectively). The exchange energy Δ(S/T) (i.e., SDTD) is also shown. (Reprinted with permission from Ref 10. Copyright 2011 American Chemical Society.)

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Figure 8.

(a, b) Exciton wave function in the crystalline form of 1,6‐diphenylethynylcorannulene (4) (a–c plane) for (a) the electron (the hole position is indicated by the black rectangle) and (b) the hole (the electron position is indicated by the black rectangle. (c, d) Exciton wave function in the crystalline form of 1,2,5,6‐tetraphenylethynylcor annulene (5) (b–c plane) for (c) the electron (the hole position is indicated by the black rectangle) and (d) the hole (the electron position is indicated by the black rectangle). (Reprinted with permission from Ref 10 (Figure 10). Copyright 2011 American Chemical Society.)

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Figure 9.

1,6‐diphenylethynylcorannulene‐‐(5,5) single‐walled carbon nanotube junction.

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