Na掺杂对C20H20分子的电子输运性质影响

利用第一性原理密度泛函理论和非平衡格林函数方法研究了Na@C₂₀H₂₀分子的电子输运性质. 计算结果显示它的I-V曲线在偏圧 V范围内表现出了较好的线性特性, 出现了明显的负微分电阻现象, 并得到其平衡电导为0.0101G₀. 通过与Li@C₂₀H₂₀分子对比分析, 发现掺杂Na不仅能提高C₂₀H₂₀分子的电子输运能力, 而且关键词：20H₂₀分子')" href="#">Na@C₂₀H₂₀分子电子输运负微分电阻

Na effect on the electronic transport properties of C20 H20 molecule

Using first-principles density functional theory and non-equilibrium Green’s function method, we investigate the electronic transport properties of Na@C₂₀H₂₀ molecule. The calculational results show that the I-V curve exhibits good linear characteristic in the range of bias V, and shows obvious negative differential resistance (NDR) characteristics. The equilibrium conductance of Na@C₂₀H₂₀ molecule is 0.0101 G₀. Comparing the results with those of Li@C₂₀H₂₀ molecule, we find that doping Na can improve both the electronic transport capacity and the chemistry stability of C₂₀H₂₀ molecule, which makes it more suitable as candidate of molecular device.