Theoretical Modeling of Inorganic Nanostructures

Part I Theory.- 1 Introduction.- References . - 2 The Symmetry Groups in Three-Dimensional Space .- 2.1 Classification of the Symmetry Groups. -2.2 Space (Triperiodic) Symmetry Groups of Bulk Crystals . - 2.3 Bulk Crystal Structures. - 2.4 Diperiodic (Layer) Symmetry Groups of Nanolayers .- 2.5 Line and Rod Symmetry Groups of Stereo-Regular Polymers and Monoperiodic Nanostructures . - 2.6 Symmetry of Crystalline Orbitals in Periodic Systems: Space, Layer and Line Groups. - 2.7 Phonon Symmetry in Periodic systems.- 2.7.1 Phonon Symmetry Analysis.- 2.7.2 Mechanical Representation of three-periodic, layer and line groups.- 2.7.3 Infrared and Raman Spectra Selection Rules.- 2.7.4 Phonon symmetry in Layer groups.- 2.7.5 Phonon Symmetry in Line Groups.- 2.7.6 Nanotubes and Nanowires: Infrared and Raman Active modes. - References . - 3 First-Principles Simulations of Bulk Crystal and Nanolayer Properties . - 3.1 Basis Sets and Pseudopotentials in the Crystalline Electronic Structure Calculations. - 3.2 LCAO Hartree-Fock Method for Periodic Systems . - 3.3 Foundations of Density Functional Theory . - 3.4 LCAO and Density Functional Tight Binding (DFTB) Methods for Periodic Systems . - 3.5 Plane Wave Hartree-Fock and DFT Methods for Periodic Systems .- 3.6 Molecular Dynamics Approach .- 3.7 First-Principles Simulation of Bulk Crystal (3D) Properties . - 3.7.1 One-Electron Properties: Band Structure, Density of States . - 3.7.2 Equilibrium Structure, Bulk Modulus, Formation and Surface Energy .- 3.7.3 Phonon Frequencies and Relative Phase Stability Calculations (bulk crystals) .- 3.7.4 Phonon Frequencies and Relative Phase Stability for Nanolayers, Nanotubes and Nanowires.- 3.7.5 Phonons in Carbon Nanotubes.- 3.8 Nanostructure Formation, Surface and Strain Energy . - References .- Part II Applications.- 4. Thermodynamic Properties of Bulk Crystals and Nanostructures.- 4.1 Thermodynamic Properties of Three-periodic systems in Harmonic Approximation.- 4.2 Thermodynamic properties of Nanolayers.- 4.3 Thermodynamic Properties of Nanotubes and their Diameter Dependence.- 4.4 Thermodynamic Properties of Nanowires and Nanorods.-5. Group IV Semiconductors . - 5.1 Silicon and Germanium Bulk and Nanolayers . - 5.2 Silicon and Germanium Nanotubes . - 5.3 Silicon and Germanium Nanowires . - 5.4 Silicon Carbide and Germanium Silicide Bulk and Nanolayers . - 5.5 Silicon Carbide and Germanium Silicide Nanotubes . - 5.6 Silicon Carbide and Germanium Silicide Nanowires . - References . - 6. Nitrides of Boron and Group III Metals .- 6.1 Boron Nitride Bulk and Nanolayers . -6.2 Boron Nitride Nanotubes . - 6.3 Boron Nitride Nanoscrolls and Nanowires. - 6.4 Group III Metal Nitride Bulk and Nanolayers . -6.5 Group III Metal Nitride Nanotubes . - 6.6 Group III Metal Nitride Nanowires .- References . - 7. Binary Oxides of Transition Metals. - 7.1 Zinc Oxide .- 7.2 Titanium Oxide . - 7.3 ZrO2 and HfO2 . - 7.4 V2O5.- 7.4.1 Bulk and nanolayers.- 7.4.2 Symmetry of Rolled-up V2O5 Nanotubes.- 7.4.2Calculations of V2O5 -based Nanotubes.- References . - 8. Ternary Oxides . - 8.1 SrZrO3 .- 8.2 BaTiO3.- References .- 9. Sulfides .- 9.1 MoS2 and WS2 .- 9.2 TiS2 and ZrS2 . -9.3 ZnS Facetted and Rolled up Nanostructures.- 9.4 Cd S Facetted and Rolled up Nanostructures.- References . - Appendix A: Space Groups .- Appendix B: Layer Groups as Subgroups of Space Groups. - Appendix C: Line Groups . - Appendix D: Rod Groups as Subgroups of Space Groups . - Appendix E Symmetry Role in Nanostructures Calculations.- Index

Robert A. Evarestov graduated from St. Petersburg State University with a degree in Theoretical Physics in 1960, and received his Ph.D. in Theoretical Physics from the same university in 1964 (supervisor Prof. Marija Petrashen, coworker of Academician V.A.Fock). In 1977 he completed his postdoctoral degree with a thesis on "Molecular models in the electronic structure theory of crystals." He has worked at the Department of Quantum Chemistry of St. Petersburg State University since 1968, and became a Professor there in 1979. From 1990 to 1994, he was Director of the Chemistry Institute, and from 1994 to 1998 he was the First Vice Rector of St. Petersburg State University. Since 1999 he has been the Head of the university's Department of Quantum Chemistry.

His research interests include symmetry of crystalline solids (his monograph Site Symmetry in Crystals was published by Springer in 1993, second edition in 1997), the application of quantum chemistry methods to perfect and defective crystals (his book Quantum Chemistry of Solids was published by Springer in 2007, second edition in 2012), and symmetry and quantum chemical study of monoperiodic nanostructures (nanotubes, nanowires). The first edition of his monograph Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires was published by Springer in 2015.