Jump to main content
Jump to site search

Issue 25, 2019
Previous Article Next Article

Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W–Si and Si–Si bonding

Author affiliations

Abstract

The link between the intrinsic electronic properties of an endohedral metallo-silicon cluster, W@Si12, its ability to bind to a Si(111)-(7 × 7) surface and the impact on transmission properties is explored using periodic density functional theory. The W 5dz2 orbital, the LUMO of the isolated cluster, plays a critical role in all aspects, forming a covalent bond between the metal and the silicon surface, and then providing an effective transmission channel that allows current to flow from the surface to STM tip. The STM images therefore provide a very direct probe of the W–Si surface bond.

Graphical abstract: Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W–Si and Si–Si bonding

Back to tab navigation

Supplementary files

Publication details

The article was received on 02 Apr 2019, accepted on 07 Jun 2019 and first published on 07 Jun 2019


Article type: Paper
DOI: 10.1039/C9CP01841G
Phys. Chem. Chem. Phys., 2019,21, 13686-13695
  • Open access: Creative Commons BY license
  •   Request permissions

    Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W–Si and Si–Si bonding

    X. Jin, V. Arcisauskaite and J. E. McGrady, Phys. Chem. Chem. Phys., 2019, 21, 13686
    DOI: 10.1039/C9CP01841G

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements