【摘要】 采用基于密度泛涵理论的第一性原理和非平衡格林函数方法研究了Mg、Na原子的嵌入对于C50分子的电子传输特性与负微分电阻效应的影响.结果显示Mg、Na原子的嵌入明显改变了C50分子的负微分电阻效应,且大大增强了C50分子的电子传输性能.分析认为,由于Mg、Na原子的嵌入,使得电子输运系数发生偏移而改变了C50分子的电子传输性能和负微分电阻效应.更多还原

【Abstract】 The density functional theory(DFT)and the nonequilibrium Green’s function(NEGF)based on the first theory are used to study the impact on the electronic transmission characteristic and Negative Differential Resistance Effects(NDRE)of the fullerene C50by Mg、Na atom inserted.The results show that Mg、Na atom inserting not only changes the Negative Differential Resistance Effects,but also improves the electronic transmission ability of C50molecule.The inserting effects of B,which can make the orbitals and corresponding transmission peaks move toward high or low energy,change the electronic transmission capability and the negative differential resistance behavior of the device.更多还原