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Erschienen in:
From Quantum Theory to Computational Chemistry. A Brief Account of Developments Kapitel lesen Erstes Kapitel lesen

2012 | OriginalPaper | Buchkapitel

Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory

verfasst von : Veronica Barone, Oded Hod, Juan E. Peralta

Erschienen in: Handbook of Computational Chemistry

Verlag: Springer Netherlands

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Abstract

The purpose of this chapter is to describe and review examples of how theoretical investigations can be applied to elucidate the behavior of carbon nanostructures and to understand the physical mechanisms taking place at the molecular level. We will place a special emphasis in theoretical works utilizing density functional theory. We assume that the reader is familiar with the basics of density functional theory as well as the electronic properties of single-walled carbon nanotubes and graphene nanoribbons (GNRs). We do not intend to present an extensive review; instead, we focus on several examples to illustrate the powerful predictive capabilities of current computational approaches.

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Vorheriges Kapitel Optical Properties of Quantum Dot Nano-composite Materials Studied by Solid-State Theory Calculations
Nächstes Kapitel Variation of the Surface to Bulk Contribution to Cluster Properties
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Metadaten
Titel
Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory
verfasst von
Veronica Barone
Oded Hod
Juan E. Peralta
Copyright-Jahr
2012
Verlag
Springer Netherlands
Buch
Handbook of Computational Chemistry

Print ISBN: 978-94-007-0710-8

Electronic ISBN: 978-94-007-0711-5

Copyright-Jahr: 2012

DOI
https://doi.org/10.1007/978-94-007-0711-5_24

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