Peierls instability in one-dimensional borine wire on Si(001)

Abstract

We present a theoretical study of the Peierls instability in the 1D borine wire formed on the Si(001) surface. Our first-principles density-functional theory calculations show that this molecular wire is stabilized by formation of a 1D-CDW, accompanying a structural distortion with a double periodicity and a band-gap opening at the Fermi level. Such a 1D molecular wire on the 2D substrate provides a surface CDW system to allow a real-space observation of CDWs, their fluctuations or critical behaviors at atomic scale.