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. 2022 Jul 28;126(29):5534-5543.
doi: 10.1021/acs.jpcb.2c01132. Epub 2022 Jul 15.

Functional-Group Effect of Ligand Molecules on the Aggregation of Gold Nanoparticles: A Molecular Dynamics Simulation Study

Ayse Cetin  1 , Mine Ilk Capar  1
Affiliations

Functional-Group Effect of Ligand Molecules on the Aggregation of Gold Nanoparticles: A Molecular Dynamics Simulation Study

Ayse Cetin et al. J Phys Chem B. .

Abstract

In this paper, atomistic molecular dynamics simulations are performed for the systems consisting of functionalized gold nanoparticles (NPs) in a toluene medium. Gold NPs are coated with ligand molecules that have different terminal groups, that is, polar carboxyl (COOH), hydroxyl (OH), amine (NH2), and nonpolar methyl (CH3). These functional groups are selected to understand the relation between the aggregation behavior of functionalized gold NPs in toluene and the polarity of terminal groups of ligand molecules. The center-of-mass distances between NP pairs, the radial distribution functions, the mean square displacements, the radius of gyration, and the number of hydrogen bonds (H-bond) between ligand molecules are computed. Our simulation results indicate that functionalized gold NPs exhibit different aggregation/dispersion behaviors depending upon the terminal group of ligands.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
United atom representation of ligand molecules: (a) −S(CH2)11COOH, (b) −S(CH2)11OH, (c) −S(CH2)11NH2, and (d) −S(CH2)11CH3. The S atoms are colored yellow, the N atoms are blue, the H atoms are white, the O atoms are red, and the C atoms and CH2 groups are turquoise.
Figure 2
Figure 2
Schematic representation of the model used for toluene molecules.
Figure 3
Figure 3
Snapshot of the initial configuration for system II: The gold NPs coated with SH(CH2)11OH ligand molecules.
Figure 4
Figure 4
Snapshots of the final configurations of functionalized gold NPs for (a) system I, (b) system II, (c) system III, and (d) system IV. Ligand molecules are SH(CH2)11COOH, SH(CH2)11OH, SH(CH2)11NH2, and SH(CH2)11CH3 for these systems, respectively. Alkyl chains are represented as a stick model.
Figure 5
Figure 5
Time evolutions of the COM distances (d) between NP pairs.
Figure 6
Figure 6
formula image values with standard deviations. The red dotted line shows the average value of the COM distance between NP pairs at the beginning, which is 5.68 nm.
Figure 7
Figure 7
RDFs between the functional group and CH2(1) united atom in the ligand molecules.
Figure 8
Figure 8
MSDs of functionalized gold NPs with a COOH functional group: (a) first 30 ns and (b) last 30 ns of the simulation time.
Figure 9
Figure 9
MSDs of functionalized gold NPs with a CH3 functional group: (a) first 30 ns and (b) last 30 ns of the simulation time.
Figure 10
Figure 10
Time evolution of the radius of gyration of gold NPs.
See this image and copyright information in PMC

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