摘要
采用基于密度泛函理论(DFT)的非平衡态格林函数方法(NEGF),计算了CO分子结点低偏压下的电流和电导.通过系统透射谱、投影态密度(PDOS)以及分子自洽投影哈密顿量(MPSH)本征态的分析将透射通道与局域分子轨道联系起来,从系统电子结构解释了其传输性质.讨论了电荷转移对系统电导的影响.
Based on the density functional theory and the non-equilibrium Green＇s function method, a theoretical study of electron transport in the CO molecular contact system is presented. The variation of the differential conductance with the bias voltage was calculated. The transmission resonance channels are related to the local states in the contact region. The effect of the charge transfer between the CO molecule and the electrodes on the transport properties of the system was discussed.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2008年第6期652-656,共5页
Acta Chimica Sinica
基金
国家自然科学基金(Nos.10774089,50671054)
山东省自然科学基金(No.Y2007A19)资助项目
关键词
分子结点
电子输运
透射谱
投影态密度
molecular contact
electronic transport
transmission spectrum
projected density of state
