Self-directed growth approach for acetylacetone lines on an H-terminated Si(001)-(2 x 1) surface

Abstract

We present theoretical investigations of the self-assembled growth of one-dimensional (1D) molecular lines directed across the dimer rows on the H-terminated Si(001)-(2 x 1) surface. Based on density-functional theory calculations, a growth approach of the 1D acetylacetone line is proposed, which involves the radical chain reaction initiated at two dangling-bond sites on one side of two adjacent Si dimers. It is also enabled that, if an H-free Si dimer were employed as the initial reaction site, a 1D acetylacetone line can grow along the dimer row. Our findings represent a novel insight into the growth of 1D molecular lines not only across but also along the dimer rows on the H-terminated Si(001)-(2 x 1) surface.