基于ATK的一维分子链负微分电阻效应计算

Negative difference resistance in one-dimensional molecular wires based on ATK

利用应用第一性原理计算软件Atomistix ToolKit(ATK)计算了由一维线性分子链(CpFeCpV)n和镍电极组成的两电极体系的负微分电阻效应.该计算方法基于电子密度泛函和非平衡态格林函数理论.通过对于不同结构下的伏安特性曲线的计算,我们预测了该体系中的负微分电阻效应,并讨论了末端基团和吸附位置对负微分电阻效应开始电压的有效调控.

Negative differential resistance （NDR） effects in one-dimensional molecular wires of （ CpFeCpV）, sandwiched by nickel electrodes are calculated based on the software Atomistix ToolKit （ATK） in the scheme of the density functional theory and Non-equilibrium Green Function techniques. By calculating the I-V characteristics of different structures, it is predicted that NDR effects can be found in these systems, and the voltage where NDR appears can be controlled by adjusting the types and the absorbing positions of ending groups of molecules.