Polarizability of neutral copper clusters

Area of Science:

• Physical Chemistry
• Materials Science
• Computational Chemistry

Background:

• Neutral copper clusters are crucial in catalysis and materials science.
• Understanding their structural and electronic properties is key to predicting their behavior.

Purpose of the Study:

• To characterize neutral copper clusters by examining molecular structures, binding energies, and electric dipole polarizability.
• To establish relationships between polarizability, reactivity, and growth patterns.
• To explore the connection between atomic softness and polarizability for predicting global softness.

Main Methods:

• Computational methods were used to determine molecular structures.
• Binding energies were calculated to assess cluster stability.
• Electric dipole polarizability (mean and anisotropy) was computed.

Main Results:

• Polarizability tensor's mean and anisotropy are effective for characterizing copper clusters.
• These polarizability properties correlate with reactivity and growth patterns.
• A relationship was identified between softness per atom and cubic root polarizability per atom.

Conclusions:

• Electric dipole polarizability is a key descriptor for neutral copper clusters.
• The identified relationships provide insights into cluster reactivity and growth.
• The findings offer a method for predicting global softness in copper clusters.