Molecular Modelling and Synthesis of Nanomaterials

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.

Contenu
ForewordPrefaceI Molecular Modelling & Magic Clusters1. Molecular Modelling1.1. Concepts of Molecular Modelling1.1.1. Areas of Molecular Modelling1.1.2. The Basics of Molecular Modelling1.2. Molecular Mechanics1.2.1. Force Field Equation1.2.2. Minimization Procedure1.2.3. Optimization Methods1.2.4. Gradient Methods1.2.5. General Newton-Raphson Method1.3. Molecular Dynamics1.3.1. Trajectory and Equation of Motion1.3.2. Initialization of Positions and Velocities1.3.3. Verlet Algorithm1.3.4. Leap-Frog Algorithm1.4. Ab Initio Quantum Chemical Methods1.4.1. Some Basics of Quantum Mechanics1.4.2. The Hamiltonian1.4.3. Time-dependent Schrödinger Equation1.4.4. Hartree-Fock Theory1.4.5. Post Hartree-Fock1.5. Density Functional Theory1.5.1. Kohn-Sham Equations1.5.2. Local (Spin) Density Approximation1.5.3. Non-Local Density-Gradient Corrections1.5.4. Hybrid Functionals1.5.5. Chemistry Software2. Magic Numbers & Clusters2.1. Atomic Clusters and Magic Numbers2.2. What are Orbitals and Shells2.2.1. The Structure of Atom2.2.2. Shell Structure of Nucleons2.2.3. Shell Structure of Condensed Clusters2.2.4. Shell Structure of Hollow Clusters2.3. Magic Numbers in Nature2.3.1. Magic Numbers of Electron Shells2.3.2. Magic Numbers of Nuclear Shells2.3.3. Magic Electronic Shells of Clusters2.3.4. Magic Filled Shells of Clusters2.3.5. Magic Hollow Shells of Clusters2.3.6. Magnetic Shells of Electrons3. Alkali Metal Clusters3.1. Alkali Metals3.2. Lithium Metal Clusters3.2.1. Production of Metal Clusters3.2.2. Lithium Atom3.2.3. Lithium Clusters3.2.4. Experimental Evidence3.2.5. Lin Clusters For n 63.2.6. Lin Clusters For n 143.2.7. Lin Clusters For n 203.2.8. Lin Clusters For n 263.3. Sodium Metal Clusters3.3.1. Sodium Atom3.3.2. Sodium Clusters3.3.3. First Study on Small Na Clusters3.3.4. Electronic Shells of Na Clusters3.3.5. Jellium Model for Na Clusters3.3.6. Mass Spectra of Na Clusters3.4. Geometrical Structures of Nan Clusters3.4.1. Nan Clusters for n 73.4.2. The Structure of the Magic Cluster Na83.4.3. Raman Spectra of the Magic Cluster Na83.4.4. Basics of Photoabsorption3.4.5. Nan Clusters for 3n83.4.6. Nan Clusters for 9n143.4.7. Nan Clusters for 13n380II The p-Block Non-Metal Clusters4. The Element Boron4.0.1. History of Boron4.0.2. Energetic Boron4.0.3. Boron Materials4.0.4. Chemistry of Boron4.1. Icosahedral-Based Crystalline Boron4.1.1. First Crystalline4.1.2. Rhombohedral Boron4.1.3. Orthorhombic & Tetragonal Boron4.2. Non-icosahedral Boron Clusters Bn (2 n 14)4.2.1. Small Boron clusters4.2.2. Prediction of Planarity & Aufbau Principle4.2.3. Theoretical Confirmations4.2.4. Experimental Confirmations4.2.5. Hydrocarbon and Boron Clusters4.2.6. Coulomb Explosion4.3. Neutral and Charged Boron Clusters Bn (n 40)4.3.1. Boron Clusters Bn (15 n 25)4.3.2. Boron Clusters Bn (26 n 36)4.3.3. Boron Clusters Bn (37 n 40)<div...