分子和金表面相互作用的第一性原理研究

充氢官能团可以很强地吸附于金表面上，从而可作为连接体用于纳米电子学中的分子器件。我们从第一性原理出发利用密度泛函理论研究了SH－C8H16－SH分子和金表面的相互作用，并利用前线轨道理论和微扰理论定量地确定了该相互作用能常数。

First- principles study of the interaction between molecules and a gold surface

The thiol group can be attached to gold surfaces strongly and thus can be used as a bridge for molecular wires in nanoelectronics. By using density functional theory, we have investigated the interaction between a molecule (SH-C8H16-SH) and a gold surface with ab initio method. The frontier orbit theory and the perturbation theory are employed to determine constant of the interaction energy quantitatively, which is a parameter in describing the current-voltage properties of molecular wires by the elastic scattering Green function method. The numerical results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond.