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 [1]. 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. In addition, we present the Peierls instability in the 1D borine wire formed on the Si(001) surface [2]. We find that this molecular wire is stabilized by formation of a 1D-CDW(charge density wave), 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.
[1] J.-H. Choi, J.-H. Cho, J. Am. Chem. Soc. 128 (2006) 3890.
[2] J.-H. Choi, J.-H. Cho, J. Am. Chem. Soc. 128(2006) 11340.
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