中文摘要：

有 9,10-dihydroanthracene 核心的单个 thiolated arylethynylene 分子(作为 TADHA 表示了) 拥有显著否定微分传导力(NDC ) 在更低的偏爱政体的行为。电流和 TADHA 分子的连接的 NDC 行为上的 F ₂ 分子的吸附效果被使用草地形式主义与密度相结合的非平衡学习功能的理论。F ₂ 分子戏剧性地在电极罐头附近在 TADHA 分子的苯戒指上吸附了的数字结果表演压制 TADHA 分子的连接的水流。当 F ₂ 分子在 TADHA 分子的 9,10-dihydroanthracene 核心的结合的片断上吸附了时，当前的曲线上的显然不对称的效果导致显示出明显的整流器行为的分子的系统。然而，水流当 F ₂ 增加与 TADHA 的三倍的债券反应了时，特别 NDC 行为显著地被扩大了分子。

英文摘要：

The single thiolated arylethynylene molecule with 9,10-dihydroanthracene core（denoted as TADHA） possesses pronounced negative differential conductance（NDC） behavior at lower bias regime. The adsorption effects of F2 molecule on the current and NDC behavior of TADHA molecular junctions are studied by applying non-equilibrium Green＇s formalism combined with density functional theory. The numerical results show that the F2 molecule adsorbed on the benzene ring of TADHA molecule near the electrode can dramatically suppresses the current of TADHA molecular junction. When the F2 molecule adsorbed on the conjugated segment of 9,10-dihydroanthracene core of TADHA molecule, an obviously asymmetric effect on the current curves induces the molecular system showing apparent rectifier behavior. However, the current especially the NDC behavior have been significantly enlarged when F2 addition reacted with triple bond of TADHA molecule.