9. Ab Initio Molecular Dynamics Studies of Conjugated Dienes on Semiconductor Surfaces

  1. Franklin (Feng) Tao2 and
  2. Steven L. Bernasek3
  1. Mark E. Tuckerman and
  2. Yanli Zhang

Published Online: 20 MAR 2012

DOI: 10.1002/9781118199770.ch9

Functionalization of Semiconductor Surfaces

Functionalization of Semiconductor Surfaces

How to Cite

Tuckerman, M. E. and Zhang, Y. (2012) Ab Initio Molecular Dynamics Studies of Conjugated Dienes on Semiconductor Surfaces, in Functionalization of Semiconductor Surfaces (eds F. (. Tao and S. L. Bernasek), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118199770.ch9

Editor Information

  1. 2

    Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN, USA

  2. 3

    Department of Chemistry, Princeton University, Princeton, NJ, USA

Author Information

  1. Department of Chemistry and Courant Institute of Mathematical Sciences, New York University, New York, NY, USA

Publication History

  1. Published Online: 20 MAR 2012
  2. Published Print: 16 MAR 2012

ISBN Information

Print ISBN: 9780470562949

Online ISBN: 9781118199770



  • conjugated dienes on semiconductor, surface thermal motion;
  • surface chemistry control, and ordered nanostructures;
  • AIMD, electronic rearrangements in reaction mechanism;
  • buckling and Si–Si bond polarization;
  • NEGF formalism, in computing STM images


This chapter contains sections titled:

  • Introduction

  • Computational Methods

  • Reactions on the Si(100)-(2×1) Surface

  • Reactions on the SiC(100)-(3×2) Surface

  • Reactions on the SiC(100)-(2×2) Surface

  • Calculation of STM Images: Failure of Perturbative Techniques

  • References