Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 x 1 surface

Peter Minary, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

A set of 40 finite temperature ab initio molecular dynamics trajectories is employed to investigate the distribution of addition products and underlying microscopic mechanism of the addition of 1,3-butadiene to the Si(100)-2 × 1 surface. The product yields are in good agreement with recent STM measurements and include a Diels-Alder [4 + 2] adduct with a surface dimer acting as the dienophile, a [4 + 2]-like adduct that bridges two dimers within a row, a [4 + 2]-like adduct that bridges two dimers in adjacent rows, and an interdimer [2 + 2]-like adduct. The trajectories indicate that a common mechanism underlies the distribution and is predominantly a nonconcerted stepwise mechanism that proceeds via an intermediate zwitterion composed of a carbocation bonded to a negatively charged surface dimer.

Original languageEnglish (US)
Pages (from-to)1110-1111
Number of pages2
JournalJournal of the American Chemical Society
Volume127
Issue number4
DOIs
StatePublished - Feb 2 2005

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Molecular Dynamics Simulation
Butadiene
Dimers
Temperature
Trajectories
Molecular dynamics
1,3-butadiene

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 x 1 surface. / Minary, Peter; Tuckerman, Mark.

In: Journal of the American Chemical Society, Vol. 127, No. 4, 02.02.2005, p. 1110-1111.

Research output: Contribution to journalArticle

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