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Bonding study in all-metal clusters containing Al4 units.

Marcos Mandado¹, Alisa Krishtal, Christian Van Alsenoy

¹Department of Physical Chemistry, University of Vigo, As Lagoas (Marcosende) sn, 36310 Vigo, Galicia, Spain. mandado@uvigo.es

The Journal of Physical Chemistry. A

|October 31, 2007

Summary

This study investigates bonding in all-metal Al4 clusters with various metals using DFT. It reveals how ionic and covalent bond strengths vary, impacting metallic character and electron delocalization.

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Area of Science:

Computational Chemistry
Materials Science
Quantum Chemistry

Background:

Understanding bonding in all-metal clusters is crucial for designing novel materials.
The Al4 unit offers a unique platform for exploring diverse metal interactions.
Previous studies have hinted at complex bonding but lacked detailed analysis.

Purpose of the Study:

To investigate the bonding nature in gas-phase all-metal clusters featuring the Al4 unit.
To characterize ionic, covalent, and metallic bonding contributions using advanced computational methods.
To analyze charge polarization and electron delocalization across different metal attachments.

Main Methods:

Density Functional Theory (DFT) calculations were employed.
Mulliken, Quantum Theory of Atoms in Molecules (QTAIM), and Hirshfeld-I atomic partitioning methods were utilized.
Hirshfeld-I multicenter indices and atomic energy calculations were introduced for the first time.

Main Results:

QTAIM charges align with electronegativity, while Hirshfeld-I shows deviations for transition metals.
Mulliken charges inadequately represent charge polarization in alkaline metal clusters.
Strong ionic character (Li-Al, Na-Al) leads to weak covalent bonds; weak ionic character (Be-Al, Cu-Al, Zn-Al) results in stronger covalent bonds.
Significant 3-, 4-, and 5-center electron delocalization indicates metallic character across all clusters.
The pi system of Al42- exhibits large pi electron delocalization, contrasting with prior reports of magnetic inactivity.

Conclusions:

The bonding in Al4-metal clusters is a complex interplay of ionic, covalent, and metallic interactions.
The choice of atomic partitioning method significantly impacts the interpretation of bonding, especially for transition metals.
Electron delocalization is a key feature reflecting the metallic nature of these all-metal clusters.