中文摘要：

有 9,10-dihydroanthracene 核心的一个单个 thiolated arylethynylene 分子的电子运输性质，作为 TADHA 表示了，被使用功能形式主义与 ab initio 计算相结合的非平衡草地学习。TADHA 分子展出的数字结果表演在试验性地探查了的更低的偏爱政体的优秀否定微分传导力(NDC ) 行为。TADHA 分子的 NDC 行为从应用偏爱电压的空效果发源，由哪个最高占据了分子轨道(人) 并且 HOMO-1 被拉开并且变得局部性。TADHA 分子的系统的 NDC 行为由改变电极距离是悦耳的。弄短电极分离能提高被归因于在 TADHA 分子的二个分支之间联合的可能的增加的 NDC 效果。

英文摘要：

The electronic transport properties of a single thiolated arylethynylene molecule with 9,10-dihydroanthracene core, denoted as TADHA, is studied by using non-equilibrium Green＇s function formalism combined with ab initio calculations. The numerical results show that the TADHA molecule exhibits excellent negative differential conductance （NDC） behavior at lower bias regime as probed experimentally. The NDC behavior of TADHA molecule originates from the Stark effect of the applied bias voltage, by which the highest occupied molecular orbital （HOMO） and the HOMO-1 are pulled apart and become localized. The NDC behavior of TADHA molecular system is tunable by changing the electrode distance. Shortening the electrode separation can enhance the NDC effect which is attributed to the possible increase of coupling between the two branches of TADHA molecule.