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Authors Merz, S.N. ; Farrell, Z. ; Pearring, J. ; Hoover, E. ; Kester, M. ; Egorov, S. A. ; Green, D.L. ; DuBay, K.H.
Title Computational and experimental investigation of Janus-like monolayers on ultrasmall noble metal nanoparticles
Date 22.10.2018
Number 55943
Abstract Detection of monolayer morphology on nanoparticles smaller than 10 nm has proven difficult with traditional visualization techniques. Here matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS) is used in conjunction with atomistic simulations to detect the formation of Janus-like monolayers on noble metal nanoparticles. Silver metal nanoparticles were synthesized with a monolayer consisting of dodecanethiol (DDT) and mercaptoethanol (ME) at varying ratios. The nanoparticles were then analyzed using MALDI-MS, which gives information on the local ordering of ligands on the surface. The MALDI-MS analysis showed large deviations from random ordering, suggesting phase separation of the DDT/ME monolayers. Atomistic Monte Carlo (MC) calculations were then used to simulate the nanoscale morphology of the DDT/ME monolayers. In order to quantitatively compare the computational and experimental results, we developed a method for determining an expected MALDI-MS spectrum from the atomistic simulation. Experiments and simulations show quantitative agreement, and both indicate that the DDT/ME ligands undergo phase separation, resulting in Janus-like nanoparticle monolayers with large, patchy domains.
Publisher ACS Nano
Wikidata Q57800387
Citation ACS Nano 12 (2018) 11031-11040
DOI https://doi.org/10.1021/acsnano.8b05188
Tags atomistic simulations maldi-tof monte carlo nanoparticles self-assembly

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