共轭碳链上极化子和载流子溶剂化的从头算比较研究
Polarons and charge carrier solvation on conjugated carbon chains: A comparative ab initio study
摘要：
我们研究的住宿过剩的载流子长偶数N多炔低聚物C_{N} H_{2}由于底层的碳晶格和周围的溶剂极化的背景下，载体自定位成一个极化态的位移。键长交替，过剩电荷和自旋密度的空间图案进行了比较，来自Hartree-Fock和两个混合DFT方法（BHandHLYP和B3 LYP）结合极化连续模型。当分析来自不同相互作用的贡献时，发现相当不同的载流子住宿结果图片。溶剂化作用强烈地促进过量电荷局部化。
英文摘要：
We study accommodation of an excess charge carrier on long even-N polyynic oligomers C_{N}H_{2} due to displacements of the underlying carbon lattice and polarization of the surrounding solvent in the context of carrier self-localization into a polaronic state. Spatial patterns of bond-length alternation, excess charge and spin densities are compared as derived with Hartree-Fock and two hybrid-DFT methods (BHandHLYP and B3LYP) in conjunction with the polarizable continuum model. Quite distinct resulting pictures of carrier accommodation are found when contributions from different interactions are analyzed. Solvation robustly acts to promote excess charge localization.
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