Electronic and Molecular Structures of Polyheteroles: II. Aromaticity and Quinoidicity
Electronic and Molecular Structures of Polyheteroles: II. Aromaticity and Quinoidicity
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聚杂醇的电子和分子结构：II。
DOI：
10.1143/jjap.45.2628
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
K. Takeda
中科院分区：
文献类型：
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作者：
Yukihiro Narita;K. Takeda
我们报告从头算结果的骨骼变形多杂杂，其杂原子X被取代的族III-VI元素。当杂原子被III族或IV族元素取代时，杂原子缺乏一个π电子，而当被V族或VI族元素取代时，它们有一个π电子过剩。以π电子的缺乏和过剩为重点，研究了骨架中芳香族和醌类变形的内在原因，并讨论了载流子掺杂如何改变这些变形。本课题还包括电子相关如何引起这些骨骼变形的变化。
We report ab initio results on skeletal deformations in polyheteroles, whose heteroatom X is replaced by group III–VI elements. When the heteroatom is replaced by a group III or IV element, heteroles have a π electron deficiency, whereas they have a π electron excess when replaced by a group V or VI element. Focusing on the π electron deficiency and excess, we study the inherent cause of the aromatic and quinoidic deformations in the skeleton and discuss how carrier doping changes these deformations. Also included in the present subject is how the electron correlation induces a change in these skeletal deformations.