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Related Experiment Videos

Structure and stability of Al13I clusters.

Young-Kyu Han1, Jaehoon Jung

  • 1Computational Chemistry Laboratory, Corporate R&D, LG Chem Ltd. Research Park, Daejeon 305-380, South Korea. ykhan@lgchem.com

The Journal of Chemical Physics
|October 30, 2004
PubMed
Summary

Density functional calculations reveal that Aluminum-13 Iodide (Al(13)I) adopts a unique C(s)-ontop structure, differing from other Al(13)-M clusters. This configuration results in a strong Al(13)-I binding energy due to significant charge transfer.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Aluminum clusters are of interest due to their unique electronic and structural properties.
  • Investigating the interaction of Al(13) with different elements provides insight into cluster stability and bonding.
  • Previous studies on Al(13)-M clusters (M=H, alkali, coinage metals) show varied stable structures.

Purpose of the Study:

  • To determine the most stable structure and binding energy of the Aluminum-13 Iodide (Al(13)I) cluster.
  • To investigate the electronic properties and charge distribution within the Al(13)I system.
  • To compare the structural and stability characteristics of Al(13)I with other Al(13)-M clusters.

Main Methods:

  • Density functional theory (DFT) calculations were employed.

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  • Both scalar relativistic pseudopotential and all-electron approaches were utilized.
  • Structural optimizations and binding energy calculations were performed.

    • Main Results:

    • The Al(13) moiety in Al(13)I is significantly distorted, resembling an Al(13) cation.
    • A C(s)-ontop structure was identified as the most stable configuration for Al(13)I.
    • A substantial binding energy of 3.11 eV was calculated for the Al(13)-I bond.
    • A natural population of -0.27e on the iodine atom indicates significant charge transfer.

    Conclusions:

    • The Al(13)I cluster exhibits unique structural and stability properties compared to other Al(13)-M clusters.
    • The high stability of Al(13)I is attributed to the strong Al(13)-I bond and extensive charge transfer to iodine.
    • The findings contribute to understanding the chemistry of aluminum clusters with electronegative elements.