Molecular dynamics study of epitaxial growth and cluster formation on MgO(001)

Momoji Kubo, Yasunori Oumi, Ryuji Miura, Andras Stirling, Akira Miyamoto

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A new molecular dynamics (MD) code was developed to simulate the continuous deposition process of various molecules on substrates. In this methodology, various molecules can be deposited over substrate surfaces one by one in regular time intervals with definite velocity. It enables us to simulate homo- and hetero-epitaxial growth process as well as cluster formation process on various substrates. This new MD code has been already applied to study the homoepitaxial growth and Au cluster formation processes on MgO(001). This article compares such phenomena as growth mode, temperature effect, and influence of surface defects in the homoepitaxial growth and Au cluster formation processes on the MgO(001), based on previous results. The continuous deposition process of MgO molecules was simulated. A 2-D smooth MgO layer without any defects was formed at 1,000 K, which was not realized at 300 K. High temperature is favorable for the complete layer-by-layer homoepitaxial growth. The deposition process of Au atoms on the MgO(001) differed significantly from that of MgO molecules. A 3-D hemispherical Au cluster was constructed on the MgO(001) and low temperature was found to be desired for the fabrication of highly active supported Au catalysts. The origin of the different growth mode and the different temperature effect in the homo-epitaxial growth and Au cluster formation on the MgO(001) was clarified.

Original languageEnglish
Pages (from-to)2765-2772
Number of pages8
JournalAIChE Journal
Volume43
Issue number11 A
Publication statusPublished - Dec 1 1997

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)

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    Kubo, M., Oumi, Y., Miura, R., Stirling, A., & Miyamoto, A. (1997). Molecular dynamics study of epitaxial growth and cluster formation on MgO(001). AIChE Journal, 43(11 A), 2765-2772.