摘要
采用第一性原理密度泛函理论和非平衡格林函数相结合的方法研究了双二茂钙分子的平衡电导、透射谱、分子投影轨道和电流—电压曲线.计算得到了该分子的平衡电导为8.63×10-6G0,其最高已占据轨道对平衡电导有更大的贡献.双二茂钙分子正负偏压区的电流—电压曲线近似对称分布,并表现出了开关效应.这一特性使该分子可能成为制作分子开关器件的重要备选材料.
The equilibrium conductance,transmission spectra,molecular projected self-consistent Hamiltonian and current-voltage curves for tetracyclopentadienyl modified with Ca atoms have been calculated based on the method combining density functional theory and non-equilibrium Green＇s function.The calculation results show that the equilibrium conductance of the molecule is 8.63 × 10-6G0,and the HOMO mainly contributes to the conductance.The current-voltage curve shows an approximate symmetry and switch behavior,which implies that the molecule may become an important candidate material for molecular switch device.
出处
《鲁东大学学报（自然科学版）》
2015年第2期122-126,共5页
Journal of Ludong University:Natural Science Edition
基金
国家自然科学基金(NSFC-11174117
NSFC-11374132)
关键词
密度泛函理论
非平衡格林函数
偏压
透射谱
电流—电压曲线
density functional theory
non-equilibrium green＇s function
bias
transmission spectra
currentvoltage curve
