摘要
选取两种不同的电极构型及其耦合模式,利用从头算理论和弹性散射格林函数的方法,对有机分子对苯二甲氰的电输运性质进行理论研究和对比分析.计算结果表明,不同构型及其耦合在分子的耦合属性、电子输运谱、开启电压位置、电导平台的分布以及电流的响应等方面存在明显不同,改变电极间距也会对各种构型分子体系的耦合系数、电导平台高度和电流的大小产生影响.
With ab initio theory and elastic scattering Green＇s function method,electronic transport of organic molecule 1,4phenylene diisocyanide is investigated with two electrode configurations and coupling modes.Coupling properties,electronic transport spectrums,positions of turning-on voltage,distributions of conductance platform,and responses of current with different configurations and couplings are studied.Coupling coefficients,height of conductance platform and current can be affected by changing the distance between two electrodes.
出处
《计算物理》
EI
CSCD
北大核心
2010年第4期619-623,共5页
Chinese Journal of Computational Physics
关键词
电极构型
耦合
电输运
电导
电流
electrode configuration
coupling
electronic transport
conductance
current
