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2020 | Book

Introduction Read chapter Read first chapter

Theoretical Modeling of Inorganic Nanostructures

Symmetry and ab initio Calculations of Nanolayers, Nanotubes and Nanowires

Author: Prof. Dr. R. A. Evarestov

Publisher: Springer International Publishing

Book Series : NanoScience and Technology

Part of: Springer Professional "Wirtschaft+Technik" , Springer Professional "Technik" , Springer Professional "Wirtschaft"

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About this book

This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials. It discusses the developments in theoretical modeling of nanostructures, describing fundamental approaches such as symmetry analysis and applied calculation methods. The book also examines the theoretical aspects of many thermodynamic and the optical properties of nanostructures. The new edition includes additional descriptions of the theoretical modeling of nanostructures in novel materials such as the V2O5 binary oxide, ZnS, CdS, MoSSe and SnS2.

Table of Contents

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], 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

Theory

Frontmatter
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
Chapter 4. Simulations of Nanotube Properties
Abstract
In part II Applications we consider the results of calculating of the inorganic nanostructures (nanolayers–slabs, nanotubes–NT, nanowires-NW) based on oxides (binary-Chap. 5, and ternary-Chap. 6) and chalcogenides (Chap. 7).
R. A. Evarestov

Applications

Frontmatter
Chapter 5. Binary Oxides of Transition Metals: ZnO, TiO, ZrO, HfO
Abstract
First-principles DFT methods complement the experimental study of the binary oxides (ZnO, TiO\(_2\), ZrO\(_2\), HfO\(_2\))-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 6. Binary Oxides of Transition Metals: VO
Abstract
First-principles DFT methods complement the experimental study of the binary oxides V\(_2\)O\(_5\)-based nanostructures. We begin this chapter with a short discussion of the results of the corresponding bulk crystal and nanosheet property calculations. This information is important for understanding the structure and properties of binary oxide-based nanotubes and nanowires.
R. A. Evarestov
Chapter 7. 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 8. Chalcogenides
Abstract
The layered transition metal disulfides MS\(_2\) (M\(\,=\,\)Mo, W, Ti, Zr) have attracted 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
Prof. Dr. R. A. Evarestov
Copyright Year
2020
Electronic ISBN
978-3-030-42994-2
Print ISBN
978-3-030-42993-5
DOI
https://doi.org/10.1007/978-3-030-42994-2

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