Molecular Modelling and Synthesis of Nanomaterials

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 3=n=83.4.6. Nan Clusters for 9=n=143.4.7. Nan Clusters for 13=n=380II 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)4.4. The Largest Predicted Quasi-Planar Cluster B845. The Element Carbon5.0.1. History of Carbon5.0.2. Chemistry of Carbon5.0.3. Carbon Allotrope5.1. Carbon Clusters5.1.1. Mass Spectra of Carbon Clusters5.1.2. Small Carbon Clusters Cn (2 = n = 10)5.1.3. Small Carbon Clusters Cn (12 = n = 32)III Modelling of Nanostructures6. Two-Dimensional Sheets6.1. Boron-Based Nano-Sheets (BNSs)6.1.1. What is Nano ?6.1.2. What is Nano-Structure ?6.1.3. The "Aufbau Principle" & Nano-Sheets6.1.4. The First Boron Nano-Sheet6.1.5. Prediction of BNSs via Theory6.1.6. BNSs on Substrates via Theory6.2. Confirmation of BNSs via Experiment6.2.1. Synthesis of Ultra-Thin BNSs6.2.2. Synthesis of Amorphous BNSs6.2.3. Synthesis of Buckled BNSs6.2.4. Synthesis of g-B28-Sheets6.2.5. Synthesis of b12-Sheets (g-Sheets)6.3. Carbon-Based Nano-Sheets (CNSs)6.3.1. Graphene : The Atom-Thick Sheet6.3.2. Graphene Derivatives6.3.3. Synthesis of Graphene6.3.4. Quantum Hall-Effect of Graphene6.3.5. Graphene Nanoribbons6.3.6. Half-Metals & Electric Field6.3.7. Halfmetallicity by Chemical Modification7. One-Dimensional Nanotubes7.1. Boron-Based Nanotubes (BNTs)7.1.1. Prediction of BNTs via Theory7.1.2. Armchair and Zigzag Boron Nanotubes7.1.3. Electronic and Elastic Properties of BNTs7.1.4. Prediction Double-Walled BNTs via Theory7.2. Confirmation of BNTs via Experiment7.2.1. Synthesis of SWBNTs7.2.2. Synthesis of DWBNTs via CVD7.2.3. Synthesis of MWBNTs via CVD7.2.4. Synthesis of MWBNTs via ThEM7.3. Carbon-Based Nanotubes (CNTs)7.3.1. Synthesis of CNTs7.3.2. CNTs Versus BNTs7.3.3. Carbon Nanocones7.3.4. Growth of MWCNTs7.3.5. Functionalization of CNTs7.3.6. Cholestrol@CNTs7.3.7. Mechanical Properties of CNTs7.3.8. Young's Modulus of SWCNTs7.3.9. Bending Modulus of MWCNTs7.3.10. Wall Defects in CNTs7.3.11. Electrical Conductivity of CNTs7.3.12. X- & Y-Junctions in CNTs7.3.13. Buckling in CNTs8. Three-Dimensional Fullerenes8.1. Boron-Based Fullerenes8.1.1. Boron-Hydride Fullerenes8.1.2. Bare Boron Fullerenes8.1.3. The 24n2 and 32n2 a-Boron Cages8.1.4. Unusually Highly Stable B100 Fullerenes8.1.5. The (32 + 8k) Family of Boron Fullerenes8.1.6. The 60n2 Family of B60 Fullerenes8.1.7. The 80n2 Family of B80 Fullerenes8.1.8. Condensed Boron Fullerenes8.1.9. The Electron Counting Rules of Fullerenes8.1.10. Synthesis Smallest Boron Fullerene B408.2. Carbon-Based Fullerenes8.2.1. Short History of Fullerenes8.2.2. Synthesis of C60 Fullerene8.2.3. Fullerene Cages8.2.4. Goldberg's Series of Polyhedra8.2.5. Solid Forms of C60 Fullerene8.2.6. Deposition of C60 Fullerenes on Graphene8.2.7. Cluster Forms of (C60)n FullereneIV Potential Application in Nanotechnology9. Nano Battery9.1. What is a Battery9.2. Basis of a Battery9.3. Lithium Ion battery9.4. Graphene-Based Nano Battery9.5. Dendritic lithium and Battery Fires9.6. Borophene-Based Nano Battery10. Nanosensors and Fullerens10.1. Nano@Sensors10.2. Carbon-Based Nano-Sensors10.2.1. CNT Ethanol Nano-Sensors10.2.2. CNT Oxygen Nano-Sensors10.2.3. CNT Mechanical Nano-Sensors10.2.4. CNT Nanomechanical Mass-Sensors10.2.5. CNT & Graphene NH3 Nano-Sensors10.2.6. Graphynes Based Chemical Nano-Sensors10.3. Boron-Based Nano-Sensors10.3.1. NH3@B36 Ammonia@Cluster10.3.2. NH3@B40 Ammonia@Fullenere10.3.3. O3@B80 Ozone@Fullenere 11. Semi-Emperical Methods11.1. Concepts of Semiempirical Methods11.2. Basic Models11.3. Semiempirical Model MNDO11.4. Semiempirical Models AM1, PM3, PDDG/PM311.4.1. Parameters11.4.2. Core Repulsion FunctionINDEX