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2020 | Buch

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Theoretical Modeling of Inorganic Nanostructures

Symmetry and ab initio Calculations of Nanolayers, Nanotubes and Nanowires

verfasst von: Prof. Dr. R. A. Evarestov

Verlag: Springer International Publishing

Buchreihe : NanoScience and Technology

Enthalten in: Springer Professional "Wirtschaft+Technik" , Springer Professional "Technik" , Springer Professional "Wirtschaft"

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Über dieses Buch

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.

Inhaltsverzeichnis

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

Titel: Theoretical Modeling of Inorganic Nanostructures
verfasst von: Prof. Dr. R. A. Evarestov
Verlag: Springer International Publishing
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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