Molecular modelling and synthesis of nanomaterials : applications in carbon- and boron-based nanotechnology /: applications in carbon- and boron-based nanotechnology. (2020)

• Record Type: Book
• Further Information: Note: Ihsan Boustani.
• Other Names: Boustani, Ihsan
• Contents: Intro -- Preface -- Contents -- Part IMolecular Modelling -- 1 Molecular Modelling -- 1.1 Concepts of Molecular Modelling -- 1.1.1 Areas of Molecular Modelling -- 1.1.2 The Basics of Molecular Modelling -- 1.2 Molecular Mechanics -- 1.2.1 Force Field Equation -- 1.2.2 Minimization Procedure -- 1.2.3 Optimization Methods -- 1.2.4 Gradient Methods -- 1.2.5 General Newton-Raphson Method -- 1.3 Molecular Dynamics -- 1.3.1 Trajectory and Equation of Motion -- 1.3.2 Initialization of Positions and Velocities -- 1.3.3 Verlet Algorithm -- 1.3.4 Leap-Frog Algorithm 1.4 Ab Initio Quantum Chemical Methods -- 1.4.1 Some Basics of Quantum Mechanics -- 1.4.2 The Hamiltonian -- 1.4.3 Time-Dependent Schrödinger Equation -- 1.4.4 Hartree-Fock Theory -- 1.4.5 Post Hartree-Fock -- 1.5 Density Functional Theory -- 1.5.1 Kohn-Sham Equations -- 1.5.2 Local (Spin) Density Approximation -- 1.5.3 Non-local Density-Gradient Corrections -- 1.5.4 Hybrid Functionals -- 1.6 Semi-empirical Methods -- 1.6.1 Interatomic Potentials -- 1.6.2 Two-Body Potentials -- 1.6.3 Three-Body Potentials -- 1.7 Concepts of Semi-empirical Methods -- 1.8 Basic Models 1.8.1 Semiempirical Model NDDO -- 1.8.2 Semi-empirical Model Tight-Binding -- 1.8.3 Semi-empirical Model MNDO -- 1.8.4 Semi-empirical Models AM1 and PM3 -- 1.9 Chemistry Software -- References -- Part IIMagic Numbers and Clusters -- 2 Magic Numbers -- 2.1 Atomic Clusters and Magic Numbers -- 2.2 Shell Structures in Atoms and Clusters -- 2.2.1 The Shell Structure of Electrons in Atoms -- 2.2.2 Shell Structure of Nucleons -- 2.2.3 Shell Structure of Condensed Clusters -- 2.2.4 Shell Structure of Hollow Clusters -- 2.3 Magic Numbers in Nature -- 2.3.1 Magic Numbers of Electron Shells 2.3.2 Magic Numbers of Nuclear Shells -- 2.3.3 Magic Electronic Shells of Clusters -- 2.3.4 Magic Filled Shells of Clusters -- 2.3.5 Magic Hollow Shells of Clusters -- 2.3.6 Magnetic Shells of Electrons -- References -- 3 Alkali Metal Clusters -- 3.1 Alkali Metals -- 3.2 Lithium Metal Clusters -- 3.2.1 Production of Metal Clusters -- 3.2.2 Lithium Atom -- 3.2.3 Lithium Clusters -- 3.2.4 Experimental Evidence -- 3.2.5 Lin Clusters for n le 6 -- 3.2.6 Lin Clusters for n le 14 -- 3.2.7 Lin Clusters for n le 20 -- 3.2.8 Lin Clusters for n le 26 -- 3.3 Sodium Metal Clusters -- 3.3.1 Sodium Atom 3.3.2 Sodium Clusters -- 3.3.3 First Study on Small Na Clusters -- 3.3.4 Electronic Shells of Na Clusters -- 3.3.5 Jellium Model for Na Clusters -- 3.3.6 Mass Spectra of Na Clusters -- 3.4 Geometrical Structures of Nan Clusters -- 3.4.1 Nan Clusters for n le7 -- 3.4.2 The Structure of the Magic Cluster Na8 -- 3.4.3 Raman Spectra of the Magic Cluster Na8 -- 3.4.4 Basics of Photoabsorption -- 3.4.5 Nan Clusters for 3 le n le 8 -- 3.4.6 Nan Clusters for 9 le n le 14 -- 3.4.7 Nan Clusters for 13 le n le 380 -- References -- 4 Boron Clusters -- 4.1 The Element Boron -- 4.1.1 History of Boron
• Publisher Details: Cham : Springer
• Publication Date: 2020
• Extent: 1 online resource
• Subjects: 620.1/15; Nanostructured materials; Nanostructured materials -- Simulation methods; Mathematical physics; Precision instruments manufacture; Nanotechnology; Energy conversion & storage; Science -- Mathematical Physics; Technology & Engineering -- Nanotechnology & MEMS; Science -- Nanostructures; Technology & Engineering -- Power Resources -- General; Energy storage; Nanochemistry; Nanoscience; Nanostructures; Nanotechnology; Physics; Electronic books; Electronic books
• Languages: English
• ISBNs: 9783030327262; 3030327264
• Related ISBNs: 3030327256; 9783030327255
• Notes: Note: Includes bibliographical references and index.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.