摘要
利用基于密度泛函理论的格林函数方法,计算了Al-C60-Al分子结的电子输运特性.考虑了C60分子在铝电极表面的原子结构弛豫,计算结果表明共振传导是Al-C60-Al分子结电子输运的主要特征,在费米能级附近的电导约为1.14G0(G0=2e2/h).投影态密度(PDOS)分析表明,Al-C60-Al分子结的电子输运主要通过C60分子的最低空分子轨道(LUMO)和次低空分子轨道(LUMO+1)进行.讨论了C60分子和铝电极之间距离的变化对其电子输运特性的影响.
The conductance of an Al-C60-Al molecule junction is calculated using a density functional theory combined with Green＇ s function method, When the molecule is connected to the electrodes and allowed to relax, resonant conductance is the main feature of the transport properties of the Al-C60-Al molecule junction. The conductance around the Fermi level is determined to be about 1.14G0（G0=2e^2/h）. Analysis of the density of states projected onto the frontier molecular orbitals of the C60 molecule shows that electron transport occurs primarily through the lowest unoccupied molecular orbital （LUMO） and the second lowest unoccupied molecular orbital （LUMO＋1） of C60. The dependence of the junction conductance on the distance between the C60 molecule and the electrodes is also discussed.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2006年第2期161-166,共6页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(50202001
90206048
90406014
20371004
60371005)
国家重点基础研究(2001CB610503)资助项目
