Abstract
We investigate the vibration and diffusion of Si(100)-(2 × 1) surface atoms in strong electric fields of ∼ 1 V A ̊ −1 using the first-principles molecular dynamics method. Vibrational Stark shifts are found in the normal-mode frequencies of surface atoms, and are understood in terms of field-induced bond charge. The frequency prefactor of the diffusion coefficient on Si(100)-(2 × 1), which is calculated from the normal-mode frequencies obtained, changes little in electric fields. The entropy of surface diffusion is positive in the present case, and effectively lowers the activation barrier height for surface diffusion.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
