摘要
从第一性原理出发利用密度泛函理论研究了 4 ,4′ 二巯基联苯分子和金表面的相互作用 ,并利用了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 .
By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels for the charge transport. While the other molecular orbits are localized, charge transport can take place by tunnel mechanism.
出处
《原子核物理评论》
CAS
CSCD
北大核心
2002年第2期218-220,共3页
Nuclear Physics Review
基金
山东省自然科学基金资助项目 (Y2 0 0 0A0 3)
山东省优秀中青年科学家奖励基金 (1998)资助项目~~
