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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Al13H-: hydrogen atom site selectivity and the shell model.

A Grubisic1, X Li, S T Stokes

  • 1Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.

The Journal of Chemical Physics
|October 2, 2009
PubMed
Summary
This summary is machine-generated.

The shell model accurately predicted hydrogen atom placement in aluminum clusters. This research clarifies the structures of aluminum hydride anions and their isomers.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Understanding the behavior of hydrogen atoms in metal clusters is crucial for catalysis and materials science.
  • Aluminum clusters, particularly Al(13), serve as model systems for studying chemical bonding and electronic structure.

Purpose of the Study:

  • To investigate the influence of the shell model on hydrogen atom site selectivity in aluminum clusters (Al(13)H(-)).
  • To determine the structures of different anionic isomers of Al(13)H(-) and their relative stabilities.

Main Methods:

  • Anion photoelectron spectroscopy was used to experimentally probe the electronic structure of Al(13)H(-).
  • Density functional theory (DFT) calculations were employed to model the structures, energies, and vertical detachment energies (VDEs) of the isomers.
  • Comparison of experimental VDEs with calculated values confirmed the proposed structures.

Main Results:

  • Two distinct anionic isomers of Al(13)H(-) were identified, differing in hydrogen atom position (radial bonding vs. face capping).
  • Experimental and calculated VDEs were in good agreement, validating the structural assignments.
  • The shell model correctly predicted the relative stabilities of the isomers and the stable structure of neutral Al(13)H.

Conclusions:

  • The shell model provides a reliable framework for predicting hydrogen atom site selectivity in aluminum clusters.
  • The study successfully characterized the structures and electronic properties of Al(13)H(-) isomers.
  • This work advances the understanding of bonding in metal hydride clusters.