Fragmentation pathways of nanofractal structures on surfaces

Dick, Veronika V.; Solov’yov, Ilia A.; Solov’yov, Andrey V.

doi:10.1103/physrevb.84.115408

Cited by 36 publications

(68 citation statements)

References 77 publications

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“…Although recent developments of MD‐based accelerated dynamics have successfully extended the simulation time scales to microseconds, it still remains computationally inefficient to employ atomistic MD for a large class of important problems such as, for example, diffusion, nucleation, growth, crystallization, defect evolution, and chemical reactions. Kinetic Monte Carlo (KMC) method is often the tool of choice for studying dynamic of processes occurring on long‐time scales, for example, milliseconds to hours . Instead of propagating individual atoms in time, as done in MD, the KMC method models the evolution of a molecular coarse‐grained system in a probabilistic way.…”

Section: Introductionmentioning

confidence: 99%

Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics

Panshenskov

Solov’yov

2014

J Comput Chem

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Self-assembly of molecular systems is an important and general problem that intertwines physics, chemistry, biology, and material sciences. Through understanding of the physical principles of self-organization, it often becomes feasible to control the process and to obtain complex structures with tailored properties, for example, bacteria colonies of cells or nanodevices with desired properties. Theoretical studies and simulations provide an important tool for unraveling the principles of self-organization and, therefore, have recently gained an increasing interest. The present article features an extension of a popular code MBN EXPLORER (MesoBioNano Explorer) aiming to provide a universal approach to study self-assembly phenomena in biology and nanoscience. In particular, this extension involves a highly parallelized module of MBN EXPLORER that allows simulating stochastic processes using the kinetic Monte Carlo approach in a three-dimensional space. We describe the computational side of the developed code, discuss its efficiency, and apply it for studying an exemplary system.

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Section: Introductionmentioning

confidence: 99%

Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics

Panshenskov

Solov’yov

2014

J Comput Chem

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“…can considerably influence the catalytic properties of gold clusters and modify (enhance or suppress) their reactivity. 2,9,12,17 Such supports usually stabilize gold particles and can modify considerably their geometric structure and morphology, [18][19][20][21][22] which in turn can affect catalytic properties of the supported particles. Charge transfer from the metal oxide support to the a) On gold results in formation of the highly reactive charged gold clusters.…”

Section: Introductionmentioning

confidence: 99%

CO oxidation on h-BN supported Au atom

Gao

Lyalin

Taketsugu

2013

The Journal of Chemical Physics

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The mechanism of CO oxidation by O 2 on Au atoms supported on the pristine and defected hexagonal boron nitride (h-BN) surface has been studied theoretically using density functional theory. It is found that O 2 binds stronger than CO on an Au atom supported on the defect free h-BN surface and h-BN surface with nitrogen vacancy (V N @h-BN), but weaker than CO on a free Au atom or Au trapped by a boron vacancy (V B @h-BN). The excess of the positive or negative charge on Au can considerably change its catalytic properties and enhance activation of the adsorbed O 2 . Coadsorption of CO and O 2 on Au, Au/V N @h-BN, and Au/V B @h-BN results in additional charge transfer to O 2 . Various pathways of the CO oxidation reaction by molecular oxygen are studied. We found two different pathways for CO oxidation: a two-step pathway where two CO 2 molecules are formed independently, and a self-promotion pathway where oxidation of the first CO molecule is promoted by the second CO molecule. Interaction of Au with the defect-free and defected h-BN surface considerably affects the CO oxidation reaction pathways and barriers. Therefore, Au supported on the h-BN surface (pristine or defected) cannot be considered as pseudo-free atom and support effects have to be taken into account, even when the interaction of Au with the support is weak.

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“…Experimental studies revealed that silver clusters on graphite arrange themselves in dendritic structures [22,23]. This behavior could be well described by a two-dimensional kinetic Monte Carlo model [4,24] based on the diffusion limited aggregation method [25].…”

Section: Computational Detailsmentioning

confidence: 88%

A coarse-grained Monte Carlo approach to diffusion processes in metallic nanoparticles

2017

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Abstract.A kinetic Monte Carlo approach on a coarse-grained lattice is developed for the simulation of surface diffusion processes of Ni, Pd and Au structures with diameters in the range of a few nanometers. Intensity information obtained via standard two-dimensional transmission electron microscopy imaging techniques is used to create three-dimensional structure models as input for a cellular automaton. A series of update rules based on reaction kinetics is defined to allow for a stepwise evolution in time with the aim to simulate surface diffusion phenomena such as Rayleigh breakup and surface wetting. The material flow, in our case represented by the hopping of discrete portions of metal on a given grid, is driven by the attempt to minimize the surface energy, which can be achieved by maximizing the number of filled neighbor cells.

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Fragmentation pathways of nanofractal structures on surfaces

Cited by 36 publications

References 77 publications

Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics

Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics

CO oxidation on h-BN supported Au atom

A coarse-grained Monte Carlo approach to diffusion processes in metallic nanoparticles

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