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Comment on 'Molecular Transport Junctions: Clearing Mists'

机译：关于“分子运输连接点：清除薄雾”的评论

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摘要

In a recent article of this journal S. Lindsay and M. A. Ratner wrongly report several results found in literature regarding the calculation of the linear-response conductance of a 1,4-phenyldithiol molecule connected to bulk gold electrodes. This leads them to wrong conclusions regarding the agreement between the different theoretical calculations for this system. In Table 2 of their paper, they report that the conductance of this molecule, calculated using static density-functional theory (DFT) with metal electrodes described using the jellium model, is 1 μS. This is not correct. The linear-response conductance of that model is 3 μS, as calculated in ref. [2]. In addition, the value of conductance mentioned in the paper from ref. [15], calculated using a method they call "DFT + bulk states", and which they use as the "reference theory", is about 5 μS, and not 47 μS as stated in ref. [1]. The first value is very close to the one obtained using the jellium electrodes. The second value, 47 μS, refers to the case in which the molecule faces a single gold atom at each of its ends, and is indeed very different from the one obtained using the jellium model for the same contact configuration. However, the difference may have little to do with the jellium model, and more with the different basis set used in the two types of calculations.
机译：S. Lindsay和M. A. Ratner在该杂志的最新文章中错误地报告了在文献中发现的有关计算与大容量金电极相连的1,4-苯基二硫醇分子的线性响应电导的一些结果。这导致他们得出关于该系统的不同理论计算之间的一致性的错误结论。在他们的论文的表2中，他们报告说，该分子的电导为1μS，该电导是使用静态密度泛函理论（DFT）与金属电极（使用凝胶模型描述）计算得出的。这是不正确的。该模型的线性响应电导为3μS，如参考文献1中所述。 [2]。另外，参考文献中提到的电导值。 [15]，使用他们称为“ DFT +块态”的方法进行计算，并将其用作“参考理论”，约为5μS，而不是参考文献中所述的47μS。 [1]。第一个值非常接近使用凝胶电极获得的值。第二个值47μS，是指分子在每个末端面对一个金原子的情况，确实与使用相同接触结构的凝胶模型获得的金原子有很大不同。但是，差异可能与jellium模型无关，而与两种类型的计算中使用的不同基础集有关。

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  • 来源
    《Advanced Materials》 |2009年第16期|1547-1547|共1页
  • 作者

    Massimiliano Di Ventra;

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    Physics Department University of California, San Diego 9500 Gilman Drive La Jolla, CA 92093-0319 (USA);

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