Current-induced forces in molecular wires
Current-induced forces in molecular wires
复制标题
DOI：
10.1103/physrevlett.88.046801
复制
发表时间：
2002-01-28
影响因子：
8.6
通讯作者：
Lang, ND
中科院分区：
文献类型：
--
作者：
Di Ventra, M;Pantelides, ST;Lang, ND
我们报告了分子导线中电流感应力的第一性原理计算，这些实验是可以进行的。作为一个例子，我们研究了电流感生力对通过硫端基连接到两个主体电极上的苯分子的影响。我们发现，分子绕垂直于其平面的轴扭曲，并通过反键态在共振隧穿时经历“呼吸”振荡。然而，对于高达5V的偏置，电流感应力不会对电流的绝对值产生实质性的影响，这表明分子线可以在非常大的电场中工作，而不会发生电流诱导击穿。
We report first-principles calculations of current-induced forces in molecular wires for which experiments are available. We investigate, as an example, the effect of current-induced forces on a benzene molecule connected to two bulk electrodes via sulfur end groups. We find that the molecule twists around an axis perpendicular to its plane and undergoes a "breathing" oscillation at resonant tunneling via antibonding states. However, current-induced forces do not substantially affect the absolute value of the current for biases as high as 5 V, suggesting that molecular wires can operate at very large electric fields without current-induced breakdown.