Virtual Synthesis of Nanosystems by Design - 1st Edition - ISBN: 9780123969842, 9780123972897

Virtual Synthesis of Nanosystems by Design

1st Edition

From First Principles to Applications

eBook ISBN: 9780123972897
Hardcover ISBN: 9780123969842
Imprint: Elsevier
Published Date: 17th February 2015
Page Count: 382
Sales tax will be calculated at check-out Price includes VAT/GST
Price includes VAT/GST
× DRM-Free

Easy - Download and start reading immediately. There’s no activation process to access eBooks; all eBooks are fully searchable, and enabled for copying, pasting, and printing.

Flexible - Read on multiple operating systems and devices. Easily read eBooks on smart phones, computers, or any eBook readers, including Kindle.

Open - Buy once, receive and download all available eBook formats, including PDF, EPUB, and Mobi (for Kindle).

Institutional Access

Secure Checkout

Personal information is secured with SSL technology.

Free Shipping

Free global shipping
No minimum order.


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.

Key Features

  • The only publication on quantum many body theoretical approach to synthesis of nano- and sub-nanoscale systems by design.
  • Novel and existing many-body field theoretical, computational methods are developed and used to realize the theoretical predictions for materials for IR sensors, light sources, information storage and processing, electronics, light harvesting, etc. Novel algorithms for EMD and NEMD molecular simulations of the materials’ synthesis processes and charge-spin transport in synthesized systems are developed and described.
  • Includes the first ever models of Ni-O quantum wires supported by existing experimental data.
  • All-inclusive analysis of existing experimental data versus the obtained theoretical predictions and nanomaterials templates.


Computational materials scientists and engineers

Table of Contents

  • Preface
  • Part One: Quantum Statistical Mechanics Fundamentals
    • 1: Transport Properties of Spatially Inhomogeneous Quantum Systems From the First Principles
      • Summary
      • 1.1. Introduction
      • 1.2. Charge and spin transport in spatially inhomogeneous quantum systems
      • 1.3. Optical properties: the tensor of refractive indices
      • 1.4. Calculation of equilibrium Green’s functions
      • 1.5. Zubarev-Tserkovnikov’s pojection operator method
    • 2: Quantum Properties of Small Systems at Equilibrium: First Principle Calculations
      • Summary
      • 2.1. Introduction
      • 2.2. Variational methods
      • 2.3. The Hartree-Fock self-consistent field method
      • 2.4. Configuration interactions
      • 2.5. The Møller-Plesset (MP) perturbation theory
      • 2.6. The coupled-cluster approximation
      • 2.7. Basis function sets
      • 2.8. Ab initio software packages and their use
      • 2.9. The virtual synthesis method
  • Part Two: Applications: Electronic Structure of Small Systems at Equilibrium
    • 3: Quantum Dots of Traditional III–V Semiconductor Compounds
      • Summary
      • 3.1. Introduction
      • 3.2. Virtual synthesis setup
      • 3.3. The smallest 3D molecule of In and As atoms
      • 3.4. Pre-designed and vacuum In10As4 molecules
      • 3.5. “Artificial” molecules [In10As4]Ga
      • 3.6. Ga10As4 molecules
      • 3.7. Spin density distributions of the studied molecules
      • 3.8. Electron charge delocalization and bonding in the studied molecules
      • 3.9. Conclusions
    • 4: Quantum Dots of Gallium and Indium Arsenide Phosphides: Opto-electronic Properties, Spin Polarization and a Composition Effect of Quantum Confinement
      • Summary
      • 4.1. Introduction
      • 4.2. Virtual synthesis procedure
      • 4.3. Ga-As molecules with one and two phosphorus atoms
      • 4.4. In – As molecules with one and two atoms of phosphorus
      • 4.5. More about composition effects of quantum confinement: small molecules of In-As–based phosphides “imbedded” into a model Ga-As confinement
      • 4.6. Conclusions
    • 5: Quantum Dots of Diluted Magnetic Semiconductor Compounds
      • Summary
      • 5.1. Introduction
      • 5.2. Virtual synthesis of small quantum dots of diluted magnetic semiconductor compounds
      • 5.3. Pre-designed and vacuum In10As3Mn molecules
      • 5.4. Pre-designed and vacuum In10As3V molecules
      • 5.5. Ga10As3V molecules with one vanadium atom
      • 5.6. InAs - and GaAs - based molecules with two vanadium atoms
      • 5.7. Conclusions
    • 6: Quantum Dots of Indium Nitrides
      • Summary
      • 6.1. Introduction
      • 6.2. Virtual synthesis of small indium nitride QDs
      • 6.3. Pyramidal InAs-based molecules with one nitrogen atom
      • 6.4. Pyramidal InAs-based molecules with two nitrogen atoms
      • 6.5. Pyramidal molecules In10N4
      • 6.6. Hexagonal molecules In6N6
      • 6.7. Conclusions
    • 7: Nickel Oxide Quantum Dots and Nanopolymer Quantum Wires
      • Summary
      • 7.1. Introduction
      • 7.2. Molecules derived from Ni2O cluster
      • 7.3. Molecules derived from Ni2O2 cluster
      • 7.4. Quantum dots derived from larger Ni-O clusters
      • 7.5. Ni-O nanopolymer quantum wires
      • 7.6. Discussion and conclusions
    • 8: Quantum Dots of Indium Nitrides with Special Magneto-Optic Properties
      • Summary
      • 8.1. Introduction
      • 8.2. Virtual synthesis procedure for small indium nitride QDs doped with Ni or Co atoms
      • 8.3. Ni-doped molecules derived from unconstrained In10As2N2 molecule
      • 8.4. Ni-doped molecules derived from the pre-designed In10N4 molecule
      • 8.5. Co-doped In-As-N and In-N molecules
      • 8.6. Conclusions
  • Appendix: Examples of Virtual Templates of Small Quantum Dots and Wires of Semiconductor Compound Elements
  • Index


No. of pages:
© Elsevier 2015
eBook ISBN:
Hardcover ISBN:

Ratings and Reviews