Theoretical Prediction of Heterogeous Molecular Wires on the Si(001) Surface

초록

Fabrication of hybrid organic molecular-silicon surfaces has been a fascinating subject because of its potential application for new sensor and molecular device technologies. Using first-principles density-functional calculations, we propose a self-assembly technique for fabrication of the heterogeneous molecular wire on the dangling-bond wire generated on an H-passivated Si(001) surface. Here, we choose pyridine and borine as Lewis base and acid molecules, respectively, to demonstrate different behaviors in the chemical reactivity and selectivity on the dangling-bond wire, leading to formation of the heterogeneous pyridine-borine wire. For fabrication of thin molecular wire, we suggest that pyridine which selectively bonds to the down Si atom is needed to dose to the DB wire before borine dosing.