Journal
NANOSCALE
Volume 9, Issue 24, Pages 8401-8409Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7nr02813j
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Funding
- National Science Foundation [DMREF 1437355, DMREF 1623947, CBET 1530790, CNS-0821794]
- University of Akron
- University of Colorado-Boulder
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
- DOE Office of Science [DE-AC02-06CH11357]
- National Research Council
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1623947] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1532236] Funding Source: National Science Foundation
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Colloidal metal nanocrystals find many applications in catalysis, energy conversion devices, and therapeutics. However, the nature of ligand interactions and implications on shape control have remained uncertain at the atomic scale. Large differences in peptide adsorption strength and facet specificity were found on flat palladium surfaces versus surfaces of nanoparticles of 2 to 3 nm size using accurate atomistic simulations with the Interface force field. Folding of longer peptides across many facets explains the formation of near-spherical particles with local surface disorder, in contrast to the possibility of nano-structures of higher symmetry with shorter ligands. The average particle size in TEM correlates inversely with the surface coverage with a given ligand and with the strength of ligand adsorption. The role of specific amino acids and sequence mutations on the nanoparticle size and facet composition is discussed, as well as the origin of local surface disorder that leads to large differences in catalytic reactivity.
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