Immobilization of Au nanoparticles on graphite tunnels through nanocapillarity

Abad, Juan A. de la Rosa; Soldano, Germán; Mejía-Rosales, Sergio; Mariscal, Marcelo M.

doi:10.1039/c6ra16231b

Cited by 13 publications

(5 citation statements)

References 26 publications

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“…The NPs easily absorb the strain induced on the Au surface in the facet-on-graphene case and, except for the first and second layers, are almost unaffected. This minimal strain of the NPs is in agreement with previous studies [ 16 ]. In the facet-on-graphene case, the equilibrium distance between the NPs and the graphene sheet is 3.30 Å, the same value previously reported in the literature [ 11 ].…”

Section: Resultssupporting

confidence: 93%

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Bonding of Gold Nanoclusters on Graphene with and without Point Defects

2020

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Hybrid nanostructures of size-selected nanoparticles (NPs) and 2D materials exhibit striking physical and chemical properties and are attractive for many technology applications. A major issue for the performance of these applications is device stability. In this work, we investigate the bonding of cuboctahedral, decahedral and icosahedral Au NPs comprising 561 atoms on graphene sheets via 103-atom scale ab initio spin-polarized calculations. Two distinct cases we considered: (i) the Au NPs sit with their (111) facets on graphene and (ii) the NPs are oriented with a vertex on graphene. In both cases, we compare the binding energies with and without a graphene vacancy under the NP. We find that in all cases, the presence of the graphene vacancy enhances the bonding of the NPs. Significantly, in the vertex-on-graphene case, the binding energy is considerably increased by several eVs and becomes similar to the (111) facet-on-graphene case. The strain in the NPs is found to be minimal and the displacement of the carbon atoms in the immediate neighborhood of the vacancy is on the 0.1 Å scale. The work suggests the creation of stable NP-graphene systems for a variety of electronic, chemical and photonic applications.

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Section: Resultssupporting

confidence: 93%

“…This concept was further explored in Ref. [ 16 ] using molecular dynamics simulations. The icosahedral Au NPs were immobilized on the graphite nanotunnels.…”

Section: Introductionmentioning

confidence: 99%

Bonding of Gold Nanoclusters on Graphene with and without Point Defects

2020

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“…The atomic interactions for isolated gold and graphite are described by an EAM potential [25] and the AIREBO potential [26], respectively. The interaction between the two materials is described by a Morse potential [27]. The point mass does not directly interact with any atoms in the system except by means of the spring attached to the top surface of the gold cluster.…”

Section: Methodsmentioning

confidence: 99%

A Computational Study of Cluster Dynamics in Structural Lubricity: Role of Cluster Rotation

Baykara

Gao

2023

Preprint

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We present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity.By means of molecular dynamics, it is found that clusters may undergo spontaneous rotations during manipulation as a result of elastic instability, leading to attenuated friction due to enhanced interfacial incommensurability.In the case of a free cluster, shear stresses exhibit a non-monotonic dependency on the strength of the tip-cluster interaction, whereby rigid clusters experience nearly constant shear stresses.Finally, it is shown that the suppression of the translational degrees of freedom of a cluster's outermost-layer can partially annihilate out-of-plane phonon vibrations, which leads to a reduction of energy dissipation that is in compliance with Stokesian damping. It is projected that the physical insight attained by the study presented here will result in enhanced control and interpretation of manipulation experiments at structurally lubric contacts.

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“…The interatomic interactions of graphite are described by the AIREBO potential developed by Stuart et al (2000) , while the interactions of gold are described by an embedded-atom potential proposed by Zhou et al (2004) . The cross interactions between the two substances are described by a Morse potential [ de la Rosa-Abad et al (2016) ] with a cutoff of 10 Å. To improve the signal-to-noise ratio, thermal noise is kept small by setting the target temperature to 1 K using a Langevin thermostat.…”

Section: Modelmentioning

confidence: 99%

Structural lubricity of physisorbed gold clusters on graphite and its breakdown: Role of boundary conditions and contact lines

Gao

Müser

2022

Front. Chem.

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The sliding motion of gold slabs adsorbed on a graphite substrate is simulated using molecular dynamics. The central quantity of interest is the mean lateral force, that is, the kinetic friction rather than the maximum lateral forces, which correlates with the static friction. For most setups, we find Stokesian damping to resist sliding. However, velocity-insensitive (Coulomb) friction is observed for finite-width slabs sliding parallel to the armchair direction if the bottom-most layer of the three graphite layers is kept at zero stress rather than at zero displacement. Although the resulting kinetic friction remains much below the noise produced by the erratic fluctuations of (conservative) forces typical for structurally lubric contacts, the nature of the instabilities leading to Coulomb friction could be characterized as quasi-discontinuous dynamics of the Moiré patterns formed by the normal displacements near a propagating contact line. It appears that the interaction of graphite with the second gold layer is responsible for the symmetry break occurring at the interface when a contact line moves parallel to the armchair rather than to the zigzag direction.

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Immobilization of Au nanoparticles on graphite tunnels through nanocapillarity

Abstract: Atomistic computer simulations on the generation of nanotunnels on graphite and the subsequent immobilization of gold nanoparticles are presented in this work.

Cited by 13 publications

References 26 publications

Bonding of Gold Nanoclusters on Graphene with and without Point Defects

Bonding of Gold Nanoclusters on Graphene with and without Point Defects

A Computational Study of Cluster Dynamics in Structural Lubricity: Role of Cluster Rotation

Structural lubricity of physisorbed gold clusters on graphite and its breakdown: Role of boundary conditions and contact lines

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