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WAu12(CO)12?

Mikael P Johansson¹, Pekka Pyykkö

¹Laboratory for Instruction in Swedish, Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland.

Chemical Communications (Cambridge, England)

|April 17, 2010

Summary

This summary is machine-generated.

Calculations show that the WAu(12) cluster can be fully covered by twelve bridging carbonyl (CO) ligands. This structure maintains high symmetry and exhibits significant binding energy per CO molecule.

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Area of Science:

Inorganic Chemistry
Computational Chemistry
Materials Science

Background:

The WAu(12) cluster is a known species with potential applications.
Understanding ligand interactions with metal clusters is crucial for designing new materials.

Purpose of the Study:

To investigate the theoretical possibility of covering the WAu(12) cluster with carbonyl ligands.
To determine the stability and structural properties of the resulting complex.

Main Methods:

Density Functional Theory (DFT) calculations were employed.
Structural optimization and energy calculations were performed.

Main Results:

The WAu(12) cluster can be effectively covered by twelve bridging carbonyl (CO) molecules.
The resulting structure retains the high icosahedral symmetry (I(h)) of the bare cluster.
A substantial binding energy of approximately 100 kJ mol(-1) per CO ligand was calculated, indicating strong bonding.

Conclusions:

The WAu(12) cluster can form a stable complex with twelve CO ligands.
The high binding energy suggests potential for the synthesis and application of this cluster-ligand system.