Intermediate metastable structure of the C(111)\/(1×1)H-C(111)\/(2×1) surface phase transition

Leonid V. Zhigilei, Deepak Srivastava, Barbara Jane Garrison

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The pathway of the (111)\ diamond surface transformation between the (2×1) π-bonded chain and the (1×1) bulk-terminated structures is investigated using the molecular-dynamics technique. The metastable surface structure that mediates the H adsorption-induced phase transition from the (2×1) to the (1×1) surface reconstruction, and the crucial role played by hydrogen in the stabilization of this intermediate structure, are proposed. Atomic configurations formed by adjacent CH bonds on the mostly (2×1) structure are responsible for the energy barrier separating the metastable phase from the hydrogen-terminated (1×1) structure. Calculated vibrational spectra for the various surface reconstructions are correlated with experimental observations of Chin et al. [Phys. Rev. B 45, 1522 (1992)]. The occurrence of the additional higher-frequency metastable peak, its intensity variation during hydrogen absorption, and possible reasons for the irreversible character of the surface transition are discussed based on the results of the molecular-dynamics simulation.

Original languageEnglish (US)
Pages (from-to)1838-1843
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume55
Issue number3
DOIs
StatePublished - Jan 1 1997

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Hydrogen
Surface reconstruction
Phase transitions
Molecular dynamics
Diamond
Metastable phases
Energy barriers
Vibrational spectra
Surface structure
hydrogen
Diamonds
molecular dynamics
Stabilization
Adsorption
vibrational spectra
Computer simulation
stabilization
diamonds
occurrences
methylidyne

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Zhigilei, Leonid V. ; Srivastava, Deepak ; Garrison, Barbara Jane. / Intermediate metastable structure of the C(111)\/(1×1)H-C(111)\/(2×1) surface phase transition. In: Physical Review B - Condensed Matter and Materials Physics. 1997 ; Vol. 55, No. 3. pp. 1838-1843.
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Intermediate metastable structure of the C(111)\/(1×1)H-C(111)\/(2×1) surface phase transition. / Zhigilei, Leonid V.; Srivastava, Deepak; Garrison, Barbara Jane.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 55, No. 3, 01.01.1997, p. 1838-1843.

Research output: Contribution to journalArticle

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