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Surface Reaction of Silicon Clustere and Molecular Dynamics Simulations of Nucleation of Silicon Thin Film

硅团簇的表面反应与硅薄膜成核的分子动力学模拟

基本信息

批准号：
12450082
负责人：
MARUYAMA Shigeo
金额：
$ 9.6万
依托单位：
The University of Tokyo
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2000
资助国家：
日本
起止时间：
2000 至 2002
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-12450082/
关键词：
Thin Film Growth Silicon Cluster Molecular Dynamics Simulation Chemical Reaction FT-ICR Mass-Spectroscopy Metal Cluster Nucleation

项目摘要

Employing the Fourier Transform Ion-Cyclotron Resonance (FT-ICR) mass spectrometer with direct-injection cluster beam source, chemical reaction of silicon clusters with 10-30 atoms to ethylene and nitric oxides was studied. For the reaction studies of Si clusters with ethylene, the laser annealing effect and the reactivity for wide cluster size range were obtained. During the reaction experiments with NO, the abstraction of Si atom expressed as Si_n^+ + NO → Si_<n-1>N^+ + SiO was observed. Furthermore, it was demonstrated that the daughter clusters with certain number of Si atoms dissociated into small pieces after this reaction.In addition, chemical reaction experiments of carbon-metal binary clusters and metal clusters such as Fe, Co and Ni were also investigated in conjunction with the formation mechanism of single-walled carbon nanotubes.By the molecular dynamics simulations using the Tersoff potential model, crystallization process of silicon from amorphous or liquid was studied. Small seed crystal structure was embedded in an amorphous or liquid cluster with 4000-8000 atoms. Depending on the temperature of the system, the growth or decay of the crystal structure was simulated. The growth rate of the crystal and the critical nucleation size were compared with the classical nucleation theory. It was found that the obtained crystals usually had several twin defects. By visualizing each single-crystal part of clusters, the formation of twin defects was investigated. It was demonstrated that twin defects were formed when the crystal grew with (111) surface. In addition, several interesting structures such as the pseudo-crystal with 5-fold symmetry were obtained.

采用直接注入簇束源傅里叶变换离子回旋共振（FT-ICR）质谱仪，研究了10-30原子硅簇与乙烯和一氧化氮的化学反应。对Si簇与乙烯的反应进行了研究，得到了激光退火效应和簇尺寸范围宽的反应性。在与NO的反应实验中，观察到Si原子的抽象表达式为Si_n^+ + NO→Si_< N -1>N^+ + SiO。此外，还证明了具有一定数量Si原子的子簇在此反应后解离成小块。此外，结合单壁碳纳米管的形成机理，研究了碳-金属二元团簇和Fe、Co、Ni等金属团簇的化学反应实验。采用Tersoff势模型进行分子动力学模拟，研究了非晶硅和液态硅的结晶过程。小的种子晶体结构嵌入在4000-8000个原子的无定形或液态团簇中。根据系统的温度，模拟了晶体结构的生长或衰减。并与经典成核理论比较了晶体的生长速率和临界成核尺寸。结果发现，所得到的晶体通常具有几个孪晶缺陷。通过对团簇各单晶部分的可视化，研究了孪晶缺陷的形成。结果表明，晶体在（111）表面生长时会形成孪晶缺陷。此外，还得到了一些有趣的结构，如具有五重对称的伪晶体。