9. Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications

  1. N. Sukumar3,4
  1. Peter Politzer1,
  2. Felipe A. Bulat2,
  3. James Burgess2,
  4. Jeffrey W. Baldwin2 and
  5. Jane S. Murray1

Published Online: 24 SEP 2012

DOI: 10.1002/9781118431740.ch9

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

How to Cite

Politzer, P., Bulat, F. A., Burgess, J., Baldwin, J. W. and Murray, J. S. (2012) Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (ed N. Sukumar), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118431740.ch9

Editor Information

  1. 3

    Department of Chemistry, Shiv Nadar University, India

  2. 4

    Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA

Author Information

  1. 1

    CleveTheoComp LLC, Cleveland, OH, USA

  2. 2

    Acoustics Division, Naval Research Laboratory, Washington, DC, USA

Publication History

  1. Published Online: 24 SEP 2012
  2. Published Print: 26 OCT 2012

ISBN Information

Print ISBN: 9780470769003

Online ISBN: 9781118431740

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Keywords:

  • electrostatic potentials and local ionization energies in nanomaterial;
  • molecular electrostatic potentials and formats, 2D plots in molecular planes;
  • chemical reactivity, electrostatic potential, of local ionization energy;
  • molecular electrostatic potential, reliable guide to noncovalent interactions;
  • electrostatic and local ionization for charge delocalization in CNTs

Summary

This chapter contains sections titled:

  • The Electronic Density

  • The Electrostatic Potential

  • The Average Local Ionization Energy

  • Reactivity

  • Summary

  • Acknowledgment

  • References