Structure and stability of one-dimensional o-phthalaldehyde lines on the Si(100)-2 x 1:H surface

Abstract

We present the structural models for the o-phthalaldehyde (OP) molecular lines on the H-terminated Si(100) surface which were recently observed by scanning tunnelling microscopy. Our first-principles density-functional theory calculations show that the formation of OP lines is not only kinetically more facile but also thermodynamically more stable than those of previously reported alkene lines.