Conformation and dynamics of the ligand shell of a water-soluble Au102 nanoparticle

Kirsi Salorinne, Sami Malola, O. Andrea Wong, Christopher D. Rithner, Xi Chen, Christopher J. Ackerson and Hannu Häkkinen ()
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Kirsi Salorinne: Nanoscience Center, University of Jyväskylä
Sami Malola: Nanoscience Center, University of Jyväskylä
O. Andrea Wong: Colorado State University
Christopher D. Rithner: Colorado State University
Xi Chen: Nanoscience Center, University of Jyväskylä
Christopher J. Ackerson: Colorado State University
Hannu Häkkinen: Nanoscience Center, University of Jyväskylä

Nature Communications, 2016, vol. 7, issue 1, 1-8

Abstract: Abstract Inorganic nanoparticles, stabilized by a passivating layer of organic molecules, form a versatile class of nanostructured materials with potential applications in material chemistry, nanoscale physics, nanomedicine and structural biology. While the structure of the nanoparticle core is often known to atomic precision, gaining precise structural and dynamical information on the organic layer poses a major challenge. Here we report a full assignment of 1H and 13C NMR shifts to all ligands of a water-soluble, atomically precise, 102-atom gold nanoparticle stabilized by 44 para-mercaptobenzoic acid ligands in solution, by using a combination of multidimensional NMR methods, density functional theory calculations and molecular dynamics simulations. Molecular dynamics simulations augment the data by giving information about the ligand disorder and visualization of possible distinct ligand conformations of the most dynamic ligands. The method demonstrated here opens a way to controllable strategies for functionalization of ligated nanoparticles for applications.

Date: 2016
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DOI: 10.1038/ncomms10401

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