Diffusion of nanoclusters on non-ideal surfaces

Jensen, Pablo; Clément, Arnaud; Lewis, Laurent J.

doi:10.1016/j.physe.2003.07.001

Cited by 13 publications

(13 citation statements)

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“…In this context, it is interesting to comment on a former result obtained by Jensen et al 22 There, the energy of a large (250 atoms) gold cluster was calculated when crossing a (nonpassivated) step and a large step barrier (more than 1 eV) was found, in agreement with a result by Yoon et al 12 It is important to note that in Refs. 12 and 22, the interaction was calculated from empirical potentials, which do not include the dangling bonds.…”

supporting

confidence: 81%

“…The ab initio approach is important to reproduce the well-known dangling bonds of undercoordinated C atoms, which are not taken into account when describing the system with semi-empirical potentials such as Lennard-Jones. 12,22 Our results show that depending on whether the step is passivated or not, the diffusion barrier at the step is either positive or negative, both for an isolated atom or a small cluster. Such results are consistent with the variety of behaviors observed for semiconducting steps 20,21 and emphasize the key role played by dangling bonds.…”

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confidence: 79%

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Step barrier for gold adatoms and small clusters diffusing on graphite: Anab initiostudy

Jensen

Blase

2004

Phys. Rev. B

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We investigate, by means of ab initio calculations, the influence of graphitic monoatomic steps on the diffusion of gold adatoms and small clusters. We find that the presence of dangling bonds dramatically affects the adsorbates behavior. More precisely, graphite steps attract atoms and clusters diffusing on the upper terrace, creating a "negative" step barrier. However, if the step dangling bonds are passivated by hydrogen atoms, these defects recover a behavior similar to metallic steps, showing a repulsive barrier.

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confidence: 81%

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confidence: 79%

Step barrier for gold adatoms and small clusters diffusing on graphite: Anab initiostudy

Jensen

Blase

2004

Phys. Rev. B

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“…For this reason, there have been immense efforts to study, e.g., diffusion on vicinal surfaces both experimentally [10][11][12][13][14] and theoretically. 5,[15][16][17][18][19][20][21][22][23][24][25] The influence of steps on surface diffusion is particularly important in spreading processes, which occur under nonequilibrium conditions.…”

Section: Introductionmentioning

confidence: 99%

Nonequilibrium effects in diffusion of interacting particles on vicinal surfaces

Mašín

Vattulainen

Ala-Nissilä

et al. 2005

The Journal of Chemical Physics

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“…The MD simulations result showed that, when vacancy islands were present, the diffusion path avoided the neighborhood of these defects. When a step was present, they found a diffusion barrier, analogous to the well‐known Ehrlich–Schwoebel barrier for adatom diffusion . The other method to improve carbon roughness is the surface oxidation.…”

Section: The Thermal Stability Of Supported Metal Nanoparticlesmentioning

confidence: 96%

Multiscale simulation on thermal stability of supported metal nanocatalysts

Deng

Qiu

Yao

et al. 2019

WIREs Comput Mol Sci

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The main goal of computer simulation here is the rapid and accurate description or prediction of catalyst structures and their thermal stabilities, which is sometimes difficult to achieve via simulation methods at a single length or time scale. For example, an Au NP with a diameter of only 5 nm owns around 4,000 atoms, it is enormously too large for first principle-based DFT calculations. Therefore, it is expected to use different simulation method to solve the problem at the corresponding scale, and sometimes the multiscale simulation strategies are necessary which bridge the models and simulation techniques across a broad range of length and time scales. 18,19 Based on the study of supported metal nanocatalysts, we mainly introduce here the catalysis application of three widely used simulation methods: the DFT calculation, MD simulation, and ML strategy. | DFT-based first principle calculation for heterogeneous catalysisDFT is a computational quantum-mechanical modeling method used in chemistry, physics, and materials science to study the electronic structure (principally the ground state) of atoms, molecules, many-body systems, and the condensed phases. 20 The properties can be determined by using functionals of the electron density. Currently, DFT has become an essential complement in catalysis science. As for the research of supported metal nanocatalysts, it can provide insights into the geometric and FIGURE 1 Interaction energies for the density functional theory (DFT) calculations and the fitted Morse potential curve of the structure of (a) weak metalsupport interaction (MSI) and (b) strong MSI DENG ET AL.

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Diffusion of nanoclusters on non-ideal surfaces

Cited by 13 publications

References 30 publications

Step barrier for gold adatoms and small clusters diffusing on graphite: Anab initiostudy

Step barrier for gold adatoms and small clusters diffusing on graphite: Anab initiostudy

Nonequilibrium effects in diffusion of interacting particles on vicinal surfaces

Multiscale simulation on thermal stability of supported metal nanocatalysts

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