A computational study of the mechanism for self-assembly of N -pyrrolyl radicals on Si(1 0 0)- 2×1

Hongbo Luo*, Ming-Chang Lin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

We predict the structures and energies for the dissociative adsorption of pyrrole producing C4H4N radicals and H atoms on the Si(100)-2×1 surface by density functional cluster model calculations. The dissociative adsorption process was found to occur primarily by barrierless adsorption at an α-C atom followed by N-H dissociation and the isomerization of the radical, leading to the formation of aligned C4H4N species on the surface. Additionally, molecular adsorption reactions by [2+2] and [4+2] cycloaddition mechanisms are discussed. These cyclic adducts were predicted to be short-lived at room temperature and should not affect the formation of the aligned C4H4N radical layer.

Original languageEnglish
Pages (from-to)219-224
Number of pages6
JournalChemical Physics Letters
Volume343
Issue number3-4
DOIs
StatePublished - 3 Aug 2001

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