Computational Method for Efficient Screening of Metal Precursors for Nanomaterial Syntheses

A density functional theory (DFT) based method is proposed for efficient screening of metal precursors for nanomaterial syntheses. For this study, we examined the effectiveness of our DFT approach for predicting bulk properties of precursor metal complexes, which is a key of our method. The DFT calculations were applied for a series of copper(II) β-diketonate complexes to estimate values related to complex stabilities such as complex formation energies Δ E total complex, total energy changes for two-electron reduction Δ E total reduction, and so on. The value of Δ E total complex was compared to the stability constant β 2 collected from the relevant literature; Δ E total reduction was compared with reduction potentials measured using cyclic voltammetry. Results obtained from these comparisons revealed that simple DFT calculations predicted the trend of the complex stabilities that were determined experimentally as a bulk property. Our method can predict precursor properties and can greatly contribute to efficient precursor selection for nanomaterial synthesis.