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atomic scale KMC simulation of {100} oriented CVD diamond film growth under low substrate temperature-Part Ⅱ simulation of CVD diamond film growth in C-H system and in Cl-containing systems

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Journal of University of Science and Technology Beijing 2002年第5期9卷 453-457页

作者： XizhongAn YuZhang 等 MaterialsScienceandEngineeringSchool UniversityofScience＆TechnologyBeijingBeijing100083China AppliedScienceSchool UniversityofScience＆TechnologyBeijingBeijing100083China

The growth of {100}-oriented CVD diamond film under two modifications ofJ-B-H model at low substrate temperatures was simulated by using a revised KMC method at atomicscale. The results were compared both in Cl-containing systems and in C-H system as follows: (1)Substrate temperature can produce an important effect both on film deposition rate and on surfaceroughness; (2) Aomic Cl takes an active role for the growth of diamond film at low temperatures; (3){100}-oriented diamond film cannot deposit under single carbon insertion mechanism, which disagreeswith the predictions before; (4) The explanation of the exact role of atomic Cl is not provided inthe simulation results.

关键词： CVD diamond film atomic Cl revised KMC (kinetic monte carlo) method atomic scale simulation

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Atomistic simulations of plasma catalytic processes

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Frontiers of Chemical Science and Engineering 2018年第1期12卷 145-154页

作者： Erik C. Neyts Research Group PLASMANT Department of Chemistry University of Antwerp Universiteitsplein 1 2610 Wilrijk-Antwerp Belgium

There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carded out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.

关键词： atomic scale simulation plasma-catalyst

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