2015
DOI: 10.1021/jp512144g
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Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements

Abstract: In this work, we performed atomistic simulations to study the structural properties of mixed self-assembled monolayers (SAM) of hydrophilic and hydrophobic alkylthiols, with two different chain lengths (C5 and C11), on gold nanoparticles (NPs) at three different arrangements, namely: random, patchy, and Janus domains. In particular, we report the effect of mixing of thiols with unequal carbon chain lengths (C5 and C11) at three different arrangements on the structural properties and hydration of SAMs. Our simu… Show more

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Cited by 28 publications
(18 citation statements)
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“…In general, the tilt angle increases with an increasing ligand length and decreases with an increasing nanoparticle diameter. Both of these trends agree with previous studies,14,28 and are due to curvature effects that provide more free volume for the outer part of the SAMs. In addition, the curvature allows for a relatively broad distribution of tilt angles (as indicated here by the standard deviation; note that the standard error of the mean computed from the four independent trajectories for each system is smaller than 2 deg in all cases) and average tilt angles show little effect of whether a ligand of a given length is the short or long component or whether larger domains of like ligands are present.Examination of radial bead density profiles provides further insight into the structure of the chemisorbed alkanethiolate chains (seeFigure 6).…”
supporting
confidence: 92%
“…In general, the tilt angle increases with an increasing ligand length and decreases with an increasing nanoparticle diameter. Both of these trends agree with previous studies,14,28 and are due to curvature effects that provide more free volume for the outer part of the SAMs. In addition, the curvature allows for a relatively broad distribution of tilt angles (as indicated here by the standard deviation; note that the standard error of the mean computed from the four independent trajectories for each system is smaller than 2 deg in all cases) and average tilt angles show little effect of whether a ligand of a given length is the short or long component or whether larger domains of like ligands are present.Examination of radial bead density profiles provides further insight into the structure of the chemisorbed alkanethiolate chains (seeFigure 6).…”
supporting
confidence: 92%
“…( 2012 ), Lane and Grest ( 2010 ), Van Lehn and Alexander-Katz ( 2013 ), and Velachi et al. ( 2015 , 2016 ); e Ge et al. ( 2015 ); f Kuna et al.…”
Section: Characterization Of the Structure Of Mixed Sams On Nanopartimentioning
confidence: 99%
“… 2012 ; Lane and Grest 2010 ; Van Lehn and Alexander-Katz 2013 ; Velachi et al. 2015 , 2016 ). These latter techniques are also suitable for prediction of SAM interfacial properties, such as the number of interfacial solvent/ion molecules (Kuna et al.…”
Section: Characterization Of the Structure Of Mixed Sams On Nanopartimentioning
confidence: 99%
“…While these studies provide insight on the effects of physical and chemical mismatch on phase separation in the ligand monolayers, the simulations do not explicitly include attractive interactions between ligands or nanoparticle faceting, both of which have been shown to be important in subsequent work on NP , and flat monolayer phase separations. Other groups have modeled NP monolayers using molecular dynamics. , However, the equilibration of thiol monolayers in the laboratory can take up to 4 days, making it impossible for traditional molecular dynamics simulations to reach equilibrium. Our own previous work used self-consistent field theory (SCFT) to model the nanoparticle monolayer. , SCFT determines the equilibrium monolayer configuration by solving a set of self-consistent equations.…”
mentioning
confidence: 99%