Semiempirical calculations on the electronic properties of finite-length models of carbon nanotubes based on Clar sextet theory

Mercuri, Francesco

doi:10.1080/08927020802101726

Cited by 6 publications

(2 citation statements)

References 21 publications

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“…In particular, the extension of Clar's sextet theory 20 has recently been proposed as a suitable way to provide a straightforward picture of the electronic properties of low-dimensional nanostructured carbon materials. [21][22][23][24][25][26] These concepts can therefore also be applied to the design of novel materials with tailored electronic properties. Notably, consistent with the organic chemistry picture, chemical functionalization has recently been suggested as one of the most promising methods to tailor the electronic properties of GNRs in a controllable manner.…”

Section: Introductionmentioning

confidence: 99%

Redox-switchable devices based on functionalized graphene nanoribbons

et al. 2012

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The possibility of tuning the electronic properties of graphene by tailoring the morphology at the nanoscale or by chemical functionalization opens interesting perspectives towards the realization of devices for nanoelectronics. Indeed, the integration of the intrinsic high carrier mobilities of graphene with functionalities that are able to react to external stimuli allows in principle the realization of highly efficient nanostructured switches. In this paper, we report a novel approach to the design of reversible switches based on functionalized graphene nanoribbons, operating upon application of an external redox potential, which exhibit unprecedented ON/OFF ratios. The properties of the proposed systems are investigated by electronic structure and transport calculations based on density functional theory and rationalized in terms of valence-bond theory and Clar's sextet theory.

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Section: Introductionmentioning

confidence: 99%

Redox-switchable devices based on functionalized graphene nanoribbons

et al. 2012

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“…This study paved the way for subsequent work based on the same approach, aimed at a definition of the electronic properties of CNTs based on Clar sextet theory. For example, novel finite-length models of CNTs can be defined on the basis of Clar sextet theory [7,8]. In this case, the rationalization of the structure of the sidewall in terms of simple building blocks, based on chemically well-defined units (see Fig.…”

Section: Contributedmentioning

confidence: 99%

Modeling of low‐dimensional carbon nanostructures: an efficient approach based on chemical criteria

Mercuri

2010

Phys. Status Solidi (c)

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Recently, the properties of nanostructured carbon materials, like carbon nanotubes (CNTs) and graphene, have been the subject of in-depth investigations in view of their potential use in nanotechnology. Most of the interest concerning nanostructured carbon materials is related to the peculiarities of their electronic structure, which is constituted mainly by a complex network of pi-conjugated bonds. Details of the electronic structure play a crucial role in the application of such materials as nanostructured building-blocks for molecular electronics and in functionalization processes, where the CNTs and graphenes undergo chemical reactions [1]. However, the particular structural and electronic features of nanostructured carbon poses significant problems to computational modeling. Recent work indicated the extension of classical organic chemistry concepts to the case of low-dimensional nanostructured carbon materials as a successful approach to obtain an accurate and consistent description of the electronic structure of the hexagonal carbon atom network [2][3][4]. In this work we apply state-ofthe-art numerical techniques to investigations on the stability and on electronic and chemical properties of nanotubes and graphenes and related compounds [4][5][6]. Our approach is based on the definition of suitable models of the system under study starting from chemical considerations. Results indicate unprecedented accuracy in the prediction of properties for a large variety of systems, obtained at a relatively cheap computational cost.

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Modeling of Chemical Reactivity of Carbon Nanotubes: A Review

Yumura

Kertész

2012

Practical Aspects of Computational Chemistry II

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Semiempirical calculations on the electronic properties of finite-length models of carbon nanotubes based on Clar sextet theory

Cited by 6 publications

References 21 publications

Redox-switchable devices based on functionalized graphene nanoribbons

Redox-switchable devices based on functionalized graphene nanoribbons

Modeling of low‐dimensional carbon nanostructures: an efficient approach based on chemical criteria

Modeling of Chemical Reactivity of Carbon Nanotubes: A Review

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