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• W3137515573 endingPage "1988" @default.
• W3137515573 startingPage "1988" @default.
• W3137515573 abstract "Transition metal complexes with β-diketonate and diamine ligands are valuable precursors for chemical vapor deposition (CVD) of metal oxide nanomaterials, but the metal-ligand bond dissociation mechanism on the growth surface is not yet clarified in detail. We address this question by density functional theory (DFT) and ab initio molecular dynamics (AIMD) in combination with the Blue Moon (BM) statistical sampling approach. AIMD simulations of the Zn β-diketonate-diamine complex Zn(hfa)2TMEDA (hfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = N,N,N′,N′-tetramethylethylenediamine), an amenable precursor for the CVD of ZnO nanosystems, show that rolling diffusion of this precursor at 500 K on a hydroxylated silica slab leads to an octahedral-to-square pyramidal rearrangement of its molecular geometry. The free energy profile of the octahedral-to-square pyramidal conversion indicates that the process barrier (5.8 kcal/mol) is of the order of magnitude of the thermal energy at the operating temperature. The formation of hydrogen bonds with surface hydroxyl groups plays a key role in aiding the dissociation of a Zn-O bond. In the square-pyramidal complex, the Zn center has a free coordination position, which might promote the interaction with incoming reagents on the deposition surface. These results provide a valuable atomistic insight on the molecule-to-material conversion process which, in perspective, might help to tailor by design the first nucleation stages of the target ZnO-based nanostructures." @default.
• W3137515573 created "2021-03-29" @default.
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• W3137515573 date "2021-04-01" @default.
• W3137515573 modified "2023-10-16" @default.
• W3137515573 title "The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study" @default.
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• W3137515573 cites W1998019194 @default.
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• W3137515573 cites W2019667193 @default.
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• W3137515573 doi "https://doi.org/10.3390/molecules26071988" @default.
• W3137515573 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8037710" @default.
• W3137515573 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33916041" @default.
• W3137515573 hasPublicationYear "2021" @default.
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