The emergence of collective vibrations in cluster models: Quantum chemical study of the methyl-terminated Si(111) surface

Glen A. Ferguson, Krishnan Raghavachari

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

In this paper we present structures and harmonic vibrational frequencies for the methylated silicon (111) surface from quantum chemical calculations using both cluster models and periodic boundary conditions. The results from both calculations are in very good agreement with experimentally determined frequencies. We demonstrate that relatively small cluster models already show the emergence of collective vibrational modes and provide a general method for the assignment of vibrational frequencies for extended surfaces from cluster models. Finally, we discuss a vibrational mode that results from the coupling between near-surface phonons and the silicon-carbon bending modes.

Original languageEnglish (US)
Article number154708
JournalJournal of Chemical Physics
Volume125
Issue number15
DOIs
StatePublished - Oct 25 2006
Externally publishedYes

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Vibrational spectra
Silicon
vibration
vibration mode
silicon
Phonons
phonons
Carbon
Boundary conditions
boundary conditions
harmonics
carbon

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The emergence of collective vibrations in cluster models : Quantum chemical study of the methyl-terminated Si(111) surface. / Ferguson, Glen A.; Raghavachari, Krishnan.

In: Journal of Chemical Physics, Vol. 125, No. 15, 154708, 25.10.2006.

Research output: Contribution to journalArticle

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