Ha Nguyen Ngoc, Cuong Ngo Tuan, Van Hung Hoang, Hung Ha Manh, Trung Vu Quoc
Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Road, Cau Giay District, Hanoi, Vietnam.
Faculty of Basic Sciences, Hanoi University of Mining and Geology, 18 Vien Street, Duc Thang Ward, Bac Tu Liem District, Hanoi, Vietnam.
J Mol Model. 2017 Nov 8;23(12):336. doi: 10.1007/s00894-017-3509-3.
The conductive properties of polypyrrole chains doped with ClO or MoO anions and the existence of polarons and bipolarons in these doped polypyrrole chains were investigated by performing computational calculations based on density functional theory (DFT). Doping with these anions was found to decrease the band gap of the polypyrrole. Theoretical calculations revealed that changing the type of oxidative agent applied does not affect the conversion of polypyrrole into a conducting polymer, but the conductivity of the doped polypyrrole does depend on the ratio of oxidant to polypyrrole.
通过基于密度泛函理论（DFT）进行计算，研究了掺杂ClO或MoO阴离子的聚吡咯链的导电性能以及这些掺杂聚吡咯链中极化子和双极化子的存在情况。发现用这些阴离子掺杂会降低聚吡咯的带隙。理论计算表明，改变所用氧化剂的类型不会影响聚吡咯向导电聚合物的转化，但掺杂聚吡咯的电导率确实取决于氧化剂与聚吡咯的比例。
