Quantum chemical molecular dynamics simulation of the plasma etching processes

Katsumi Sasata, Toshiyuki Yokosuka, Hitoshi Kurokawa, Seiichi Takami, Momoji Kubo, Akira Imamura, Tadashi Shinmura, Masaaki Kanoh, Parasuraman Selvam, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)


Recently, we reported the successful development of a new accelerated quantum chemical molecular dynamics program "Colors", which is based on our original tight-binding theory. This methodology enables us to perform fast and accurate quantum chemical molecular dynamics simulations as compared to the conventional first principles molecular dynamics methods. In the present investigation, "Colors" program is used to simulate the bombardment of an energetic CF2 radical onto a SiO2 surface. Atomic bond populations were analyzed in order to clarify the bond-breaking and bond-formation processes during the bombardment. The results indicate that the bombardment of a CF2 radical with higher kinetic energy led to Si-O bond-breaking as well as to the formation of C-O and Si-F bonds. The results are in good agreement with experimental observations. Furthermore, it can also be deduced from this study that the novel accelerated quantum chemical molecular dynamics program is a very effective tool to clarify the chemical reaction dynamics during the plasma etching processes.

Original languageEnglish
Pages (from-to)1859-1864
Number of pages6
JournalJapanese Journal of Applied Physics
Issue number4 B
Publication statusPublished - 2003 Apr


  • Accelerated quantum chemical molecular dynamics
  • Etching
  • Fluorocarbon
  • Plasma
  • SiO


Dive into the research topics of 'Quantum chemical molecular dynamics simulation of the plasma etching processes'. Together they form a unique fingerprint.

Cite this