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2020 | Book

Molecular Modelling Read chapter Read first chapter

Molecular Modelling and Synthesis of Nanomaterials

Applications in Carbon- and Boron-based Nanotechnology

Author: Dr. Ihsan Boustani

Publisher: Springer International Publishing

Book Series : Springer Series in Materials Science

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

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About this book

This book presents nanomaterials as predicted by computational modelling and numerical simulation tools, and confirmed by modern experimental techniques. It begins by summarizing basic theoretical methods, then giving both a theoretical and experimental treatment of how alkali metal clusters develop into nanostructures, as influenced by the cluster's "magic number" of atoms. The book continues with a discussion of atomic clusters and nanostructures, focusing primarily on boron and carbon, exploring, in detail, the one-, two-, and three-dimensional structures of boron and carbon, and describing their myriad potential applications in nanotechnology, from nanocoating and nanosensing to nanobatteries with high borophene capacity. The broad discussion of computational modelling as well as the specific applications to boron and carbon, make this book an essential reference resource for materials scientists in this field of research.

Table of Contents

Frontmatter

Molecular Modelling

Frontmatter
Chapter 1. Molecular Modelling
Abstract
The basics of molecular modelling in molecular and quantum mechanics are presented. Starting from the classical molecular mechanics and molecular dynamics and related force field equations and algorithms, over the minimization and optimization procedures as well as the gradient and Newton–Raphson Methods, the relationship between the trajectory and the equation of motion are explained. The quantum mechanics is also the fundament of the modern quantum chemistry. The quantum chemistry methods, like the Hartree–Fock and post Hartree–Fock theory, the density functional theory and related most popular hybrid functionals, are introduced.
Ihsan Boustani

Magic Numbers and Clusters

Frontmatter
Chapter 2. Magic Numbers
Abstract
Questions, like who mentioned and used the term clusters for the first time, and who found and interpreted the nuclear and electronic shells of clusters, are answered. The definition, history, discovery of electronic shells and synthesis of clusters are presented. The evolution of small clusters to nanoclusters and their function in nanotechnology are discussed. The terms magic numbers in nature and their relationship to clusters are explained. The nuclear, electronic, atomic, and magnetic shells are introduced.
Ihsan Boustani
Chapter 3. Alkali Metal Clusters
Abstract
Clusters and magic numbers were the major research field mid 80s. Many groups around the world worked theoretically and experimentally to find the relationship between the electronic shells and the magic numbers. The structures of the Lithium and Sodium alkali-Metal, as well as Carbon clusters and their electronic properties were the first investigated agglomerates.
Ihsan Boustani
Chapter 4. Boron Clusters
Abstract
Besides the conventional allotrope of the p-block non-metal element boron, like \(\alpha \)-rhombohedral, \(\beta \)-rhombohedral, and \(\gamma \)-orthorhombic solids, and of the p-block non-metal element carbon, like graphite, diamond of many of organic structures, there are a lot of boron and carbon non-conventional structures in the form of clusters, nanotubes, nanocages and nanosheets. These nanostructures present the nanomaterials of both boron and carbon atoms.
Ihsan Boustani
Chapter 5. Carbon and Inorganic Binary Clusters
Abstract
Beyond the conventional allotrope of carbon, graphite, diamond and related compounds, the structures of small carbon clusters were investigated in order to understand their transition to nanoclusters and nanostructures, like fullerenes and graphenes. The alternation between even and odd carbon clusters was also studied. In addition, the transition from 1D to 2D and to 3D structures is explained and at at which cluster size can occur.
Ihsan Boustani

Modelling of Nanostructures

Frontmatter
Chapter 6. Two-Dimensional Sheets
Abstract
Geim and Novoselov synthesized in 2004 single-atom thick carbon sheet graphene and opened the door for research of 2D carbon materials. Graphene and related derivatives called graphynes as well as nanoribbons have unique electronic, optical, and mechanical properties. However, with the prediction of quasi-planar boron clusters and sheets in 1997, I. Boustani also opened the door for the 2D boron sheets research known nowadays as borophene. The synthesis of borophene encouraged researchers to explore the mechanical, optical, magnetic and electronic properties as well as their potential applications in nanotechnology.
Ihsan Boustani
Chapter 7. One-Dimensional Nanotubes
Abstract
Boron and carbon nanotubes and related armchair and zigzag structures are presented and their mechanical, optical and electronic properties and stabilities are discussed. The theoretical and experimental results of both elements in the form of single-, double-, and multi-walled nanotubes are illustrated. The precursors of buckled, \(\alpha \)- and \(\gamma \)-sheets rolling up into nanotubes are indicated. The potential applications of these structures are proposed.
Ihsan Boustani
Chapter 8. Three-Dimensional Polyhedra
Abstract
The spherical cages of boron and carbon, known as fullerenes, were investigated theoretically and experimentally by many research groups around the world. Theoretically, different first-principles methods and molecular dynamics simulations were used to investigate the fullerene’s structures and related electronic properties. Experimentally, the scientists developed different methods to fabricate a large quantity of fullerenes, the new allotrope of carbon, and of boron clusters, nanotubes and sheets (borophene).
Ihsan Boustani

Potential Application in Nanotechnology

Frontmatter
Chapter 9. Nanocoating and Nanobattery
Abstract
“Everything we see around us is made of atoms, the tiny elemental building blocks of matter. From stone, to copper, to bronze, iron, steel, and now silicon, the major technological ages of humankind have been defined by what these atoms can do in huge aggregates, trillions upon trillions of atoms at a time, molded, shaped, and refined as macroscopic objects. Even in our vaunted microelectronics of 1999, in our highest-tech silicon computer chip the smallest feature is a mountain compared to the size of a single atom. The resultant technology of our 20th century is fantastic, but it pales when compared to what will be possible when we learn to build things at the ultimate level of control, one atom at a time.”
Ihsan Boustani
Chapter 10. Nanosensors and Fullerens
Abstract
The components and types of conventional sensors and nanosensors are presented. The nanodevices of carbon nanotubes and nanoribbons are shown. These nanotubes and nanoribbons can serve as chemical, physical, or biological nanosensors. The architecture of nanosensor devices is illustrated. Examples of chemical nanosensors of ethanol and oxygen on carbon nanotubes is given. Carbon nanotubes mechanical as well as mass nanosensors are depicted. Furthermore, graphene-based and graphyne-based chemical nanosensors for H\(_2\)O, CO, CO\(_2\), NO, NO\(_2\), and NH\(_3\) molecules are explained. In addition, boron clusters and fullerenes as chemical nanosensors are discussed.
Ihsan Boustani
Backmatter
Metadata
Title
Molecular Modelling and Synthesis of Nanomaterials
Author
Dr. Ihsan Boustani
Copyright Year
2020
Electronic ISBN
978-3-030-32726-2
Print ISBN
978-3-030-32725-5
DOI
https://doi.org/10.1007/978-3-030-32726-2

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