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• W2325837622 abstract "The variation in the surface reactivity of gold nanorods (GNR) is explored by density functional theory (DFT) simulations of the different facets. The physical and chemical properties of Au310 and Au520 surfaces, recently detected on the GNR tips, were compared with conventional Au100 and Au111 surfaces. Due to the tight gold packing, the sloped Au111 surfaces have the highest binding energy with rigid ligands, whereas the Au310 have the lowest. The observed correspondence between the ligand binding energies and the surface moduli of elasticity demonstrates that the overall monolayer structure, stability and reactivity is a balance between the ligand induced surface strain and the interligand strain. The GNR tips are able to distribute the ligand induced strain with minimal surface reorganization due to a high modulus of elasticity combined with extra free volume within the ligand shell. A simulation of the halide-surface interaction, consisting of multiple bond breaking and forming points, showed that the halides will induce the same surface strain but halides with reduced ligand-to-ligand interaction can move freely around the gold surface. More importantly, the charge transfer between halide to gold depends mainly on this mobility and is a factor in the role of halides as shape directing agents in gold nanoparticle synthesis. These simulations reveal some of the key factors that must be considered to effectively functionalize GNRs for specific applications." @default.
• W2325837622 created "2016-06-24" @default.
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• W2325837622 date "2015-05-08" @default.
• W2325837622 modified "2023-09-25" @default.
• W2325837622 title "DFT Study of Gold Surfaces–Ligand Interactions: Alkanethiols versus Halides" @default.
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• W2325837622 doi "https://doi.org/10.1021/acs.jpcc.5b00598" @default.
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