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有机光电材料电荷载流子的传输性能一直是该领域的研究难点和热点。研究材料超分子结构对载流子传输性能的关系则是对设计新型有机光电材料至关。本文以mer-Alq3为研究对象，用分子动力学模拟方法得到了无定形mer-Alq3体系超分子结构，根据其分子堆积的结构，用第一性的密度泛函方法DFT结合Marcus-Hush电荷转移理论计算分子间的微观跃迁速率，后采用蒙特卡洛（Monte Carlo）和主方程研究了无定形mer-Alq3中载流子宏观可测量电子和空穴的迁移率。在理论上定量研究了无定形体系结构与载流子传输性质的关系。具体内容如下： Organic photoelectric material charge carriers have been the transmission properties of research in the field of difficult and hot. Research materials of supramolecular structure of transmission performance carriers relations is to design new organic photovoltaic material is. This paper mer-Alq3 as the research object, by molecular dynamics simulation method for amorphous mer-Alq3 system supramolecular structure, according to its molecular accumulation of structure, with the primacy of density functional DFT method combined with Marcus-Hush the charge transfer theory calculation of the transition rate between the molecules micro, by Monte Carlo (Monte Carlo) and the master equation of the amorphous mer-Alq3 carriers in macro measurement of electronic and hole mobility. In theory the quantitative research system structure and amorphous charge carriers the nature of the relationship between the transmission. Specific content as follows: |
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2楼2012-04-17 09:43:34
769020087
木虫 (小有名气)
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dream1021: 金币+50, 翻译EPI+1 2012-04-17 10:35:24
dream1021: 金币+50, 翻译EPI+1 2012-04-17 10:35:24
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The transmission performance of organic photoelectric material charge carriers has always been the difficulty and hotspot in this field. So the relationship between the structure of superamolecular materials and transmission performance of charge carriers is the key to the design of new organic photovoltaic material. This article based on the mer-Alq3 acquires the structure of amorphous mer-Alq3 system supramolecular by molecular dynamics simulation and then calculates micro transition rate between molecules by the combination of primacy density functional method DFT and charge transfer theory of Marcus-Hush. Finally we study the charge carriers’ transition rate of charges and holes measurable by Monte Carlo (Monte Carlo) and the master equation in amorphous mer-Alq3 and the relationship between the structure of amorphous system and transmission performance of change carrier has been researched in quantitation. Details as follows: 楼主的翻译有点太直意了，这样有些生硬。参考一下！ |
3楼2012-04-17 09:49:08
