First-principles studies on the adsorptive properties of hydrogenated Si cluster

Q. Wang, Q. Sun, J. Z. Yu, M. Ishihara, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The adsorption of Si, O and Al adatoms on the most stable hydrogenated Si cluster (Si6H12) has been explored by using first principles. A special attention is paid to the comparisons of the similarity in adsorptions between the hydrogenated Si cluster and H-terminated Si surface: substitutional adsorption configuration is found for Si atom on Si6H12 cluster, similar to that on H-terminated Si surface; Si-O-Si adsorption configuration is found for O atom on Si6H12 cluster, similar to the case on H-terminated Si surface; nonadsorption of Al atom on Si6H12 cluster is found, similar to the very weak adsorption of Al atom on H-terminated Si surface. This similarity in adsorption between hydrogenated Si6H12 cluster and hydrogenated Si surface would be attributed to the fact: in hydrogenated Si6H12 cluster, H atoms have terminated the dangling bonds, and the Si atoms favor the bulk-like sp3 bonding even in this small cluster.

Original languageEnglish
Pages (from-to)239-243
Number of pages5
JournalPhysica B: Condensed Matter
Volume269
Issue number3-4
DOIs
Publication statusPublished - 1999 Jan 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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