分子和金表面相互作用的DFT和HF研究

STUDY OF THE INTERACTION BETWEEN MOLECULES AND A GOLD SURFACE USING DFT AND HF THEORY

硫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 ,分别利用密度泛函理论和哈特利 -福克方法研究了 4,4′-二巯基联苯分子和金表面的相互作用 .研究结果表明 ,在描述分子的电子结构以及分子与金表面的相互作用时 。

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 and hartree-fock theory, we have investigated the interaction between a thiol-phenyl molecule (4,4′ -dimercaptodibenzene) and a gold surface with ab initio method.The results show that in describing the bonding between the sulfur atom and the gold atoms the DFT theory is better than HF theory.