Chemical interaction of NF3 with Si (Part II): density functional calculation studies

A. Endou, T. W. Little, A. Yamada, K. Teraishi, Momoji Kubo, S. S.C. Ammal, Akira Miyamoto, M. Kitajima, F. S. Ohuchi

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The interaction of NF3-generated ion beam and plasma with a Si surface as studied by X-ray photoelectron spectroscopy was reported in Part I. Interpretation and rationalization of the peak positions were made initially based on the expected charge on each atom based on Pauling electronegativity values. Quantum chemical calculations based on density functional theory (DFT) were performed to test the validity of the qualitative electronegativity approach. Using Si10H16 clusters as a model, adsorption of F atoms on H-Si(111)-1 × 1 and H-Si(100)-1 × 1 surfaces, the stability of F atoms at two kinds of interstitial sites and their atomic charges, was determined. Mulliken atomic charge analysis indicated that the adsorbed F atoms on Si surfaces as well as at the interstitial sites possess large negative charges by forming Si-F bonds, whereas less negative charges were associated with F atoms bound to surface Si-N species. The DFT calculations confirmed the expected changes in atomic charge and the direction of binding energy shift for F-N-Si moieties.

Original languageEnglish
Pages (from-to)243-248
Number of pages6
JournalSurface Science
Volume445
Issue number2-3
DOIs
Publication statusPublished - 2000 Jan 20

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Chemical interaction of NF<sub>3</sub> with Si (Part II): density functional calculation studies'. Together they form a unique fingerprint.

  • Cite this

    Endou, A., Little, T. W., Yamada, A., Teraishi, K., Kubo, M., Ammal, S. S. C., Miyamoto, A., Kitajima, M., & Ohuchi, F. S. (2000). Chemical interaction of NF3 with Si (Part II): density functional calculation studies. Surface Science, 445(2-3), 243-248. https://doi.org/10.1016/S0039-6028(99)01062-6