共轭碳链上载流子溶剂化和大极化子形成的模型从头算研究
Model ab initio study of charge carrier solvation and large polaron formation on conjugated carbon chains
摘要：
以具有多炔结构的长C_{N} H_{2}共轭碳链为一维半导体的典型例子，讨论了在与周围极性溶剂相互作用的情况下，多余载流子向一维大极化子的自定位.自陷的溶剂化机制不同于极化子的形成，这是由于与共轭聚合物中熟知的底层原子晶格的键长调制耦合。模型从头计算采用混合B3LYP密度泛函结合极化连续模型进行演示电子和空穴极化子的形成。极化子可以完全由于溶剂化而出现，但当伴随着原子位移时，甚至会发生更大程度的电荷局域化。
英文摘要：
Using long C_{N}H_{2} conjugated carbon chains with the polyynic structure as prototypical examples of one-dimensional (1D) semiconductors, we discuss self-localization of excess charge carriers into 1D large polarons in the presence of the interaction with a surrounding polar solvent. The solvation mechanism of self-trapping is different from the polaron formation due to coupling with bond-length modulations of the underlying atomic lattice well-known in conjugated polymers. Model ab initio computations employing the hybrid B3LYP density functional in conjunction with the polarizable continuum model are carried out demonstrating the formation of both electron- and hole-polarons. Polarons can emerge entirely due to solvation but even larger degrees of charge localization occur when accompanied by atomic displacements.
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