摘要
在第一性原理的基础上,对芳烃体系与金表面形成的分子线的电学特性进行了理论研究,利用密度泛函理论计算了分子及扩展分子的电子结构;定量计算了分子与金表面的相互作用能和电子跃迁谱;利用弹性散射格林函数法研究了分子线的伏-安特性.计算结果表明:HOMO和LUMO间的禁带宽度、π电子数目、分子与金表面的相互作用以及分子轨道的扩展性等因素都将影响电子在分子线内的输运特性.
Based on the first principles,the electrical properties of a molecular wire consisting of aromatic hydrocarbon and gold surface was investigated.Density functional theory is employed to obtain the electronicstructures of the molecule and the extended molecule.Then the interaction energy and the transmission spectra between the molecule and the gold surface were determined quantitatively.The elastic Green function method is applied to study its current - voltage properties.Numerical results show that the energy gap between HOMO and LUMO,theπelectron number,the interaction energy between the molecule and the gold surface and the molecule orbital expansibility have great effect on the electrical properties of molecular wires.
出处
《功能材料与器件学报》
CAS
CSCD
北大核心
2010年第6期542-547,共6页
Journal of Functional Materials and Devices
基金
国家自然科学基金:线性光学量子网络的理论研究(60878001)
关键词
分子线
电子输运
分子电子学
molecular wires
electronic transport
molecular electronics
