Kinetic Monte Carlo simulation of Ni nanowires on Cu(1 0 0) stepped surfaces

Blel, S.; Hamouda, Ajmi Bh.

doi:10.1016/j.rinp.2019.01.050

Cited by 7 publications

(3 citation statements)

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“…此外, 当粒子在电极顶角位置移动时, 需要克服依赖于系统晶格结构的Ehrlich-Schwoebel的能量势垒 [25] . 为了模拟连续系统, 当粒子从电极侧面扩散至其顶表面时, 将沉积粒子与电极之间的相互作用从2 增大到 3 [17,27] .…”

Section: 所有分子采用粗粒化模型而忽略了具体细节因此unclassified

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Kinetic Monte Carlo simulation of selective area growth of mix deposited organic molecules

Wang,

Nie,

Shi

et al. 2024

Acta Phys. Sin.

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The area-selective growth approach (namely the self-assembly of molecules on pre-patterned surfaces) which takes into account the properties of organic molecular materials and traditional lithography techniques,is expected to play a significant role in the manufacture of organic micro-nano patterns for photoelectric and full-color display.The manufacture of organic devices with tunable multicolor patterned films depends on the control of nucleation distribution of two or more organic molecules with area-selective growth approach,particularly through the application of mixed deposition growth that can enhance the nucleation efficiency of multicolor thin films.However,till now the issue of mixed deposition growth of two kinds of organic molecules is rarely reported owing to the challenge of the complexity in experimental operation.In this paper,the area-selective growth of mixed deposition of two kinds of molecules is studied by means of molecular kinetic Monte Carlo approach in order to find out the experimental conditions for the separation of two kinds of molecular growth.In the simulation,the interaction energy between the two molecules is adjusted and controlled to study its influence on the separately area-selective growth of the two molecules.The results show that when the intermolecular interaction energy is weak,the planar and non-planar molecules exhibit completely different growth behaviors.The most of non-planar molecules gather on the tops of the electrode in an island mode,while planar molecules mainly accumulate in a layer-by-layer mode at the sides of the electrode.On the contrary,when the intermolecular interaction energy is strong,the number of non-planar particles on the tops decreases and a large number of planar particles appears.Moreover,the doping nucleation of planar and non-planar molecules also exists at the sides of the electrode,which leads to the failure of molecular phase separation growth.It proves that the intermolecular interaction energy can affect separately area-selective growth of various organic molecules.Therefore,when several different kinds of molecules are mixed deposited,relatively pure crystalline monochromatic films can be obtained on the top and at the sides of the electrode,respectively,by appropriately adjusting the intermolecular interaction energy,which facilitates the further application of multi-color organic micro-nano pattern in display and other fields.

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Section: 所有分子采用粗粒化模型而忽略了具体细节因此unclassified

“…工具 [11][12][13] , 其可以在微观尺度上解释系统的动态演化过程, 已被广泛用来研究聚合物物理 [14] 和表面化学 [15] 中的生长动力学. 尤其在有机分子材料的ASG方面, kMC方法已成功复现了其实验过程并解析了主要的生长模式 [16][17][18][19] . 到具有不同发光特性的有机薄膜 [7] .…”

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Kinetic Monte Carlo simulation of selective area growth of mix deposited organic molecules

Wang,

Nie,

Shi

et al. 2024

Acta Phys. Sin.

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“…[1][2][3] While early studies were restricted to just a few elementary steps and noninteracting adsorbates on high-symmetry low-index facets, we have witnessed a significant increase in the complexity of the studied chemical reaction networks, [4][5][6][7][8][9][10][11][12][13] the rise in detailed interaction models, [14][15][16][17][18][19][20][21][22] and increased efforts to study reactions, diffusion and growth on highindex facets and stepped surfaces. [7,15,21,[23][24][25] Lateral interactions have been disregarded in kinetic models of surface reactions for a long time, in part due to the inability to obtain reliable parameters from experiments, the belief that these interactions play only a minor role in the kinetics of surface reactions, and also the extensive computational effort associated with computing them on the level of electronic structure theory and simulating reactions with lateral interactions in KMC.…”

Section: Introductionmentioning

confidence: 99%

Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction

Heß

2019

J Comput Chem

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While lateral interaction models for reactions at surfaces have steadily gained popularity and grown in terms of complexity, their use in chemical kinetics has been impeded by the low performance of current kinetic Monte Carlo (KMC) algorithms. The origins of the additional computational cost in KMC simulations with lateral interactions are traced back to the more elaborate cluster expansion Hamiltonian, the more extensive rate updating, and to the impracticality of rate‐catalog‐based algorithms for interacting adsorbate systems. Favoring instead site‐based algorithms, we propose three ways to reduce the cost of KMC simulations: (1) representing the lattice energy by a smaller Supercluster Hamiltonian without loss of accuracy, (2) employing the subtraction schemes for updating key quantities in the simulation that undergo only small, local changes during a reaction event, and (3) applying efficient search algorithms from a set of established methods (supersite approach). The cost of the resulting algorithm is fixed with respect to the number of lattice sites for practical lattice sizes and scales with the square of the range of lateral interactions. The overall added cost of including a complex lateral interaction model amounts to less than a factor 3. Practical issues in implementation due to finite numerical accuracy are discussed in detail, and further suggestions for treating long‐range lateral interactions are made. We conclude that, while KMC simulations with complex lateral interaction models are challenging, these challenges can be overcome by modifying the established variable step‐size method by employing the supercluster, subtraction, and supersite algorithms (SSS‐VSSM). © 2019 Wiley Periodicals, Inc.

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Modeling of the Growth Mechanisms of GaAsBi and GaAs Nanowires

Blel

Bilel

2021

J. Electron. Mater.

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Kinetic Monte Carlo simulation of Ni nanowires on Cu(1 0 0) stepped surfaces

Cited by 7 publications

References 43 publications

Kinetic Monte Carlo simulation of selective area growth of mix deposited organic molecules

Kinetic Monte Carlo simulation of selective area growth of mix deposited organic molecules

Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction

Modeling of the Growth Mechanisms of GaAsBi and GaAs Nanowires

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Kinetic Monte Carlo simulation of Ni nanowires on Cu(1 0 0) stepped surfaces

Cited by 7 publications

References 43 publications

Kinetic Monte Carlo simulation of selective area growth of mix deposited organic molecules

Kinetic Monte Carlo simulation of selective area growth of mix deposited organic molecules

Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction

Modeling of the Growth Mechanisms of GaAsBi and GaAs Nanowires

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Kinetic Monte Carlo simulation of Ni nanowires on Cu(1 0 0) stepped surfaces