钠纳米线的结构与电子特性

将密度泛函理论基础上的第一性原理计算同经验分子动力学模拟相结合系统的考察了晶状和螺旋两类典型钠纳米线的结构特征和输运性质.对纳米线的力学和热学稳定性分析表明,螺旋线的综合稳定性优于晶状线.而根据量子电导的计算,纳米线的电导总体上随着线径的增大而增加,并且晶状线比螺旋线具有更多的电导通道.

Structural and Transport Properties of Sodium Nanowires

The structural and electronic properties of sodium nanowires with crystalline and helical configurations were investigated by using density functional theory(DFT) calculations combined with empirical molecular-dynamics(MD) simulations.The overall melting temperatures of these nanowires were estimated from MD simulations,while the quantum conductance were determined from their electronic band structures.Analyses about mechanic and thermal stabilities show that helical structures are more favorable than crystalline configurations.In general,the quantum conductance increases as the nanowire become thicker,and the crystalline nanowires have more conduction channels than the helical ones.