A Study on Electrochemical Machining Method in Ultrapure Water -First-Principles Molecular-Dynamics Simulations for Etching Process of Si(001) Cathode Surface-

摘要

In order to reveal the mechanism of the electrochemical processes of cathode surface in ultrapure water, first-principles molecular-dynamics simulations of hydrogen-terminated Si(001) surfaces interacting with H atoms and H_2O molecules were carried out on the basis of the Kohn-Sham local-density-functional formalism. A plane-wave basis set was used, and the cut-off energy is 327eV(24Ry). A norm-conserving pseudopotential was also used.