Ab Initio Molecular Dynamics Studies of Conjugated Dienes on Semiconductor Surfaces

Mark E. Tuckerman, Yanli Zhang

Research output: Chapter in Book/Report/Conference proceedingChapter

Original languageEnglish (US)
Title of host publicationFunctionalization of Semiconductor Surfaces
PublisherJohn Wiley and Sons
Number of pages44
ISBN (Print)9780470562949
StatePublished - Mar 20 2012


  • AIMD, electronic rearrangements in reaction mechanism
  • Buckling and Si-Si bond polarization
  • Conjugated dienes on semiconductor, surface thermal motion
  • NEGF formalism, in computing STM images
  • Surface chemistry control, and ordered nanostructures

ASJC Scopus subject areas

  • General Chemistry

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