A full dimensional ab initio direct trajectory study on the ionization dynamics of SiH4

文献信息

发布日期 2002-02-22
DOI 10.1039/B109641A
影响因子 3.676
作者

Hiroto Tachikawa


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摘要

Ab initio MO and direct ab initio trajectory calculations have been applied to the ionization processes of SiH4 in order to shed light on the reaction mechanism of SiH4+ which plays an important role in plasma dry etching processes. The calculations showed that two reaction channels, I and II, were concerned with the decomposition pathways from the vertical ionized state of SiH4. The intermediates for channels I and II were expressed schematically by SiH3+–H and H2–SiH2+, respectively. The lifetime of the intermediate complex in channel I (SiH3+–H) was negligibly short, suggesting that the reaction proceeds via a direct mechanism. On the other hand, the intermediate complex H2–SiH2+ has a longer lifetime than SiH3+–H. 35% of the total available energy was partitioned into the relative translocation energy in channel I, whereas it was 8% in channel II. Vibrational- and rotational-excitation of H2 was found in channel II. The mechanism of decomposition of SiH4+ was discussed on the basis of the theoretical results.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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