11. Applications of Modern Density Functional Theory to Surfaces and Interfaces

  1. N. Sukumar2,3
  1. G. Pilania,
  2. H. Zhu and
  3. R. Ramprasad

Published Online: 24 SEP 2012

DOI: 10.1002/9781118431740.ch11

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

Pilania, G., Zhu, H. and Ramprasad, R. (2012) Applications of Modern Density Functional Theory to Surfaces and Interfaces, 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.ch11

Editor Information

  1. 2

    Department of Chemistry, Shiv Nadar University, India

  2. 3

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

Author Information

  1. Department of Chemical Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, Storrs, CT, 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:

  • applications of modern DFT to surfaces and interfaces;
  • surface adsorption/reconstruction, bonding, slab supercell, surface relaxation;
  • DFT predictive capability, in trade-off of computational cost/accuracy;
  • surface energy and issues with polar surfaces;
  • DFT-based Wulff construction, as useful tool

Summary

This chapter contains sections titled:

  • Introduction

  • The Predictive Capability of DFT

  • Slab Models Used in Surface/Interface Studies

  • The Surface Energy and Issues with Polar Surfaces

  • Adsorbate on Surfaces—Energetics and the Wulff Construction

  • Adsorbates on Surfaces—Electronic Structure

  • Surface Phase Diagrams: First Principles Thermodynamics

  • Interface Phase Diagrams: First Principles Thermodynamics

  • Outlook and Concluding Thoughts

  • Acknowledgments

  • References