DFT Properties of Zinc and Cadmium Oxo Clusters for EUV Lithography

A 2026 computational study by Yiming Lin investigates ten distinct zinc-oxo and cadmium-oxo clusters ligated with five substituted benzoic acids. The dataset contains results from density functional theory (DFT) calculations on lithographic properties, including oscillator strengths and photoreaction pathways. It establishes quantitative structure-property relationships for designing safer, high-performance photoresist materials.

Use Cases

• Compare lithographic performance metrics like oscillator strength between zinc-oxo and cadmium-oxo clusters ligated with BA, MBA, VBA, TBA, and CBA.
• Analyze the transition character (local excitation vs. charge transfer) for different metal-ligand combinations, such as Zn-L, Cd-CBA, and Cd-VBA.
• Model thermodynamic and kinetic parameters for photoreaction pathways (ionization, electron attachment, radical process) across the ten cluster structures.
• Identify ligand substitutions (e.g., VBA, CBA) that enable zinc-based clusters to surpass cadmium-based ones in key performance properties.

Strengths

• Contains data for ten distinct metal-oxo cluster structures with five different ligand types.
• Results are derived from first-principles density functional theory (DFT) calculations.

Limitations

• The dataset is small in scale (891.8 KB), containing results for only ten specific cluster models.
• Limited to theoretical properties; lacks experimental validation data for the calculated metrics.
• Focus is narrow, covering only zinc and cadmium clusters with a specific set of benzoic acid derivatives.

Provenance

Source

Yiming Lin via figshare.

Collection Method

Data generated from density functional theory (DFT) computational simulations.

Time Range

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Freshness

Last updated in April 2026.

Geography

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