CSIRO Mathematics, Informatics and Statistics, Private Bag 33, Clayton South 3169 VIC, Australia.
J Phys Condens Matter. 2013 Jul 10;25(27):275301. doi: 10.1088/0953-8984/25/27/275301. Epub 2013 Jun 14.
Pyrene, the smallest two-dimensional mesh of aromatic rings, with various terminal thiol substitutions, has been considered as a potential molecular interconnect. Charge transport through two terminal devices has been modeled using density functional theory (with and without self interaction correction) and the non-equilibrium Green's function method. A tetra-substituted pyrene, with dual thiol terminal groups at opposite ends, has been identified as an excellent candidate, owing to its high conductance, virtually independent of bias voltage. The two possible extensions of its motif generate two series of graphene nanoribbons, with zigzag and armchair edges and with semimetallic and semiconducting electron band structure, respectively. The effects related to the wire length and the bias voltage on the charge transport have been investigated for both sets. The conductance of the nanoribbons with a zigzag edge does not show either length or voltage dependence, owing to an almost perfect electron transmission with a continuum of conducting channels. In contrast, for the armchair nanoribbons a slow exponential attenuation of the conductance with the length has been found, due to their semiconducting nature.
并五苯是最小的二维芳香环网格，具有各种末端硫醇取代基，被认为是一种潜在的分子连接体。使用密度泛函理论（带和不带自相互作用校正）和非平衡格林函数方法对两个末端器件的电荷传输进行了建模。具有两个末端硫醇基团的四取代并五苯，由于其高电导率，几乎与偏置电压无关，因此被认为是一个极好的候选物。其主题的两种可能扩展生成了两个系列的石墨烯纳米带，分别具有锯齿形和扶手椅边缘以及半金属和半导体电子能带结构。研究了两组纳米带的线长和偏置电压对电荷传输的影响。由于具有连续的导电路径，具有锯齿形边缘的纳米带的电导既不依赖于长度也不依赖于电压，因此没有表现出长度或电压依赖性。相比之下，对于具有扶手椅边缘的纳米带，由于其半导体性质，发现电导随着长度的增加呈缓慢的指数衰减。
