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2015 | Book

Theoretical Modeling of Inorganic Nanostructures

Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires

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About this book

This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolled from 2D nanolayers and described within the formalism of line symmetry groups); (ii) nanoribbons (obtained from 2D nanolayers by their cutting along the chosen direction of translation); (iii) nanowires (obtained from 3D lattice by its sectioning along the crystalline planes parallel to the chosen direction of translation). Quantum chemistry ab-initio methods applied for LCAO calculations on electronic and vibrational properties of 1D nanostructures are thoroughly described. Understanding of theoretical aspects presented here enlarges the possibilities for synthesis of monoperiodic nanostructures with predictable morphology and better interpretation of their properties.

Table of Contents

Frontmatter

Theory

Frontmatter
Chapter 1. Introduction
Abstract
Extensive experimental and theoretical investigations of nanostructures began in 1991 after the discovery of carbon nanotubes as tubular forms based on the graphite sheet (graphene) [1]. The results of carbon-based nanostructures studies (both experimental and theoretical ones) are summarized in several books [2–9]. The point defects influence on different properties of carbon nanotubes was studied in [10, 11]. In [11] the special attention was paid to the changes in the electronic properties of carbon nanotubes induced by the substitution of nitrogen, boron, or oxygen for C atoms.
R. A. Evarestov
Chapter 2. The Symmetry Groups in Three-Dimensional Space
Abstract
The theoretical modeling of inorganic nanostructures described in this book is based on the consideration of 3D-2D-1D three-dimensional objects (three-periodic bulk crystals, diperiodic nanolayers, monoperiodic nanotubes and nanorods).
R. A. Evarestov
Chapter 3. First-Principles Simulations of Bulk Crystal and Nanolayer Properties
Abstract
In this chapter we consider the methods of first-principle calculations of the bulk crystal and nanostructure properties, which depend on the electronic structure.
R. A. Evarestov

Applications

Frontmatter
Chapter 4. Boron and Metal Diborides
Abstract
In this chapter, written by Yu.F. Zhukovskii (quantzh@latnet.lv), boron- and metal diborides-based nanostructures are considered.
R. A. Evarestov
Chapter 5. Group IV Semiconductors
Abstract
In this chapter, written by Yu.F. Zhukovskii (quantzh@latnet.lv), theoretical models of 1D nanostructures and their properties for both silicon and germanium as well as silicon carbide and germanium silicide semiconductors are considered and discussed.
R. A. Evarestov
Chapter 6. Nitrides of Boron and Group III Metals
Abstract
In this chapter, written by Yu.F. Zhukovskii (quantzh@latnet.lv), theoretical models of 1D BN, AlN, GaN nanostructures as well as their properties are described and discussed.
R. A. Evarestov
Chapter 7. Binary Oxides of Transition Metals
Abstract
First-principles DFT methods complement the experimental study of the binary oxides (ZnO, TiO\(_2\) and ZrO\(_2\))-based nanostructures. We begin each section of this chapter with a short discussion of the results of the corresponding bulk crystal and nanosheet properties calculations. This information is important for understanding the structure and properties of binary oxide-based nanotubes and nanowires.
R. A. Evarestov
Chapter 8. Ternary Oxides
Abstract
Owing to their novel size-dependent properties the ferroelectric nanoscale structures of the perovskites \(\mathrm{{PbTiO_3}}\), \(\mathrm{{BaTiO_3}}\), and \(\mathrm{{SrTiO_3}}\) (nanotubes, nanowires, nanorods) have attracted a great deal of attention [922–925, 927, 928].
R. A. Evarestov
Chapter 9. Sulfides
Abstract
The layered transition metal disulfides MS\(_2\) (M\(\,=\,\)Mo, W, Ti, Zr) have attracted a considerable attention because of their unique electronic features resulting in numerous applications in catalysis, electrochemical intercalation, and hydrogen storage technology [1, 2]. The rapidly developing nanotechnology offers great opportunities to improve the performance of MS\(_2\)-based hydrogen storage materials and rechargeable batteries.
R. A. Evarestov
Backmatter
Metadata
Title
Theoretical Modeling of Inorganic Nanostructures
Author
R.A. Evarestov
Copyright Year
2015
Publisher
Springer Berlin Heidelberg
Electronic ISBN
978-3-662-44581-5
Print ISBN
978-3-662-44580-8
DOI
https://doi.org/10.1007/978-3-662-44581-5

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