英语翻译In this context,our recent contributions have attempted todescribe charge hopping at the molecular level by estimatingat the quantum-chemical level the main parameters controllingthe electron-transfer rate among interacting molecules.14 I

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英语翻译In this context,our recent contributions have attempted todescribe charge hopping at the molecular level by estimatingat the quantum-chemical level the main parameters controllingthe electron-transfer rate among interacting molecules.14 I

英语翻译In this context,our recent contributions have attempted todescribe charge hopping at the molecular level by estimatingat the quantum-chemical level the main parameters controllingthe electron-transfer rate among interacting molecules.14 I
英语翻译
In this context,our recent contributions have attempted to
describe charge hopping at the molecular level by estimating
at the quantum-chemical level the main parameters controllingthe electron-transfer rate among interacting molecules.14 In this
way,we deal explicitly with the chemical structure of the
molecules and the impact of their actual relative positions
(packing).In the present work,our goal is to describe an
approach to assess semiquantitatively how changes in molecular
structure or packing affect charge mobilities.We describe charge
transport over large distances in the presence of an electric field
by inserting transfer rates computed at the quantum-chemical
level for pairs of interacting molecules into Monte Carlo
simulations.We illustrate this approach on model systems made
of one-dimensional stacks of pentacene molecules.The choice
of pentacene,though arbitrary,is motivated by the fact that it
is currently one of the most studied molecular semiconductors.15
The restriction to one-dimensional stacks allows us to rationalize
easily the variations calculated in charge mobilities when (i)
the relative positions of the molecules are changed,(ii) structural
disorder is introduced,(iii) the external electric field is
modulated,and (iv) charge traps of controlled depth are
incorporated along the conduction pathway.The results we
obtain are expected to be relevant to understand charge transport
in quasi-one-dimensional systems such as discotic liquid crystalline
phases16,17 or nanoribbons made of conjugated oligomers.18
The paper is structured as follows:since we are primarily
interested in the charge drift along pentacene stacks upon
application of an external static electric field,we first describe
Marcus theory incorporating the driving force induced by the
field and the impact of the electric field on the various
parameters.We then describe our Monte Carlo implementation
and present the results of our simulations by illustrating the
relationship between charge mobility and molecular packing,
the field dependence of charge transport,and the impact of traps.

英语翻译In this context,our recent contributions have attempted todescribe charge hopping at the molecular level by estimatingat the quantum-chemical level the main parameters controllingthe electron-transfer rate among interacting molecules.14 I
在此背景下,我们最近的贡献,曾试图
描述负责跳频在分子水平上估算
在量子化学水平的主要参数controllingthe电子传输率之间的互动molecules.14在这
这样,我们明确地处理与化学结构的研究
分子和影响他们的实际相对位置
（包装） .在目前的工作,我们的目标是描述一
方式,以评估半如何变化,在分子
结构或包装影响电荷迁移.我们描述负责
运输大的距离,在存在电场
插入传输速率计算,在量子化学
水平对相互作用的分子蒙特卡罗
模拟.我们说明这一点的方法,模型系统作出
一维成堆的五苯分子.选择
五苯,虽然武断,是出于事实,即它
目前其中一个最研究的分子semiconductors.15
限制一维栈使我们能够合理化
很容易变化的计算,负责迁移时, （一）
相对位置的分子改变, （二）结构
无序介绍, （三）外部电场
调制,及（四）负责陷阱的控制深度
注册沿传导通路.结果我们
获得预期可了解有关负责运输
在准一维系统,如discotic液晶
phases16 , 17或纳米制成的共轭oligomers.18
该文件的结构如下：因为我们主要是
有兴趣的电荷漂移沿五苯栈后,
应用外部静电场,我们首先描述
马库斯的理论,把动力,诱导,由
外地和影响电场对各
参数.然后,我们描述我们的蒙特卡罗实施
和目前的结果,我们的模拟所作的插图
之间的关系负责的流动性和分子包装,
外地的依赖,负责运输,以及影响的陷阱.

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