Conductance switching in a molecular device: The role of side groups and intermolecular interactions
Conductance switching in a molecular device: The role of side groups and intermolecular interactions
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DOI：
10.1103/physrevb.68.121101
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发表时间：
2002-12
影响因子：
3.7
通讯作者：
Jeremy Taylor;M. Brandbyge;K. Stokbro
中科院分区：
文献类型：
--
作者：
Jeremy Taylor;M. Brandbyge;K. Stokbro
我们报道了带有不同侧基的Tour导线单层电子输运的第一性原理研究。对散射态和传输本征道的分析表明，功能化并不强烈地影响导致电流流过单层的共振。然而，官能化对单分子膜内的相互作用有显著的影响，使得侧基为{{mathm{no}}_{2}$的单层膜表现出与分子扭曲构象相关的局部极小。我们利用我们的结果来解释在单层分子中观察到的负微分电阻和分子记忆现象，这是由于外加偏置电势引起中心环的扭曲。
We report first-principles studies of electronic transport in monolayers of Tour wires functionalized with different side groups. An analysis of the scattering states and transmission eigenchannels suggests that the functionalization does not strongly affect the resonances responsible for current flow through the monolayer. However, functionalization has a significant effect on the interactions within the monolayer, so that monolayers with ${\mathrm{NO}}_{2}$ side groups exhibit local minima associated with twisted conformations of the molecules. We use our results to interpret observations of negative differential resistance and molecular memory in monolayers of ${\mathrm{NO}}_{2}$ functionalized molecules in terms of a twisting of the central ring induced by an applied bias potential.