CAJ | 학술논문

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8．63×10-6 G0,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.
채용제일성원리밀도범함이론화비평형격림함수상결합적방법연구료쌍이무개분자적평형전도、투사보、분자투영궤도화전류—전압곡선.계산득도료해분자적평형전도위8．63×10-6 G0,기최고이점거궤도대평형전도유경대적공헌.쌍이무개분자정부편압구적전류—전압곡선근사대칭분포,병표현출료개관효응.저일특성사해분자가능성위제작분자개관기건적중요비선재료.
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.