Virtual Synthesis of Nanosystems by Design
From First Principles to Applications

This book has been written with a goal to help readers familiar with foundations of quantum theory to link their theoretical background to the state of the art in the field of virtual (that is, quantum many-body theory-based, computational) synthesis of materials and media by design, its numerical methods and its software, to be able to apply their theoretical knowledge to solve practical problems.

Liudmila Pozhar (Author)

9780123969842

Hardback, published 17 February 2015

382 pages
22.9 x 15.1 x 2.6 cm, 0.72 kg

This is the only book on a novel fundamental method that uses quantum many body theoretical approach to synthesis of nanomaterials by design. This approach allows the first-principle prediction of transport properties of strongly spatially non-uniform systems, such as small QDs and molecules, where currently used DFT-based methods either fail, or have to use empirical parameters. The book discusses modified algorithms that allow mimicking experimental synthesis of novel nanomaterials---to compare the results with the theoretical predictions--and provides already developed electronic templates of sub-nanoscale systems and molecules that can be used as components of larger materials/fluidic systems.

Part 1. QUANTUM STATISTICAL MECHANICS FUNDAMENTALSCHAPTER 1. Transport Properties of Spatially Inhomogeneous Quantum Systems from the First PrinciplesCHAPTER 2. Quantum Properties of Small Systems at Equilibrium: The First Principle CalculationsCHAPTER 3. Small Quantum Dots of Traditional III-V Semiconductor CompoundsPart 2. APPLICATIONS: CHARGE AND SPIN TRANSPORT IN MOLECULES, SMALL QDS AND QWSCHAPTER 4. Small Quantum Dots Of Gallium and Indium Arsenide Phosphides: Opto-electronic Properties, Spin Polarization and A Composition Effect Of Quantum ConfinementCHAPTER 5. Small Quantum Dots of Diluted Magnetic III-V Semiconductor CompoundsCHAPTER 6. Small Quantum Dots of Indium NitridesCHAPTER 7. Nickel Oxide Quantum Dots and Nanopolymer Quantam WiresCHAPTER 8. Small Quantum Dots Of Indium Nitrides with Special Magneto-optic PropertiesAPPENDIX. Examples of Virtual Templates of Small Quantum Dots and Wires of Semiconductor Compound Elements

Subject Areas: Materials science [TGM], Nanotechnology [TBN], Inorganic chemistry [PNK], Chemistry [PN], Condensed matter physics [liquid state & solid state physics PHFC]