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Computational method for efficient screening of metal precursors for nanomaterial syntheses / Yuuichi Orimoto in Industrial & engineering chemistry research, Vol. 48 N° 7 (Avril 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 7 (Avril 2009) . - pp. 3389–3397 Titre : Computational method for efficient screening of metal precursors for nanomaterial syntheses Type de document : texte imprimé Auteurs : Yuuichi Orimoto, Auteur ; Ayumi Toyota, Auteur ; Takeshi Furuya, Auteur Année de publication : 2009 Article en page(s) : pp. 3389–3397 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Density  functional  theory  Efficient  screening  Metal  precursors  Nanomaterial  syntheses Résumé : 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 ΔEtotalcomplex, total energy changes for two-electron reduction ΔEtotalreduction, and so on. The value of ΔEtotalcomplex was compared to the stability constant β2 collected from the relevant literature; ΔEtotalreduction 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. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800903h [article] Computational method for efficient screening of metal precursors for nanomaterial syntheses [texte imprimé] / Yuuichi Orimoto, Auteur ; Ayumi Toyota, Auteur ; Takeshi Furuya, Auteur . - 2009 . - pp. 3389–3397. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 7 (Avril 2009) . - pp. 3389–3397 Mots-clés : Density  functional  theory  Efficient  screening  Metal  precursors  Nanomaterial  syntheses Résumé : 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 ΔEtotalcomplex, total energy changes for two-electron reduction ΔEtotalreduction, and so on. The value of ΔEtotalcomplex was compared to the stability constant β2 collected from the relevant literature; ΔEtotalreduction 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. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800903h