分子间力
碳纳米管
纳米管
化学物理
偶极子
分子内力
分子
材料科学
纳米技术
化学
立体化学
有机化学
作者
Xiaoyuan Zheng,Jiu Chen,Qizheng Zheng,Cuicui Yang,Xin Zhou,Ling Yang,Wei Quan Tian
标识
DOI:10.1021/acs.jpcc.2c07424
摘要
Carbon nanotubes (CNTs) filled with dye molecules have been reported to yield extremely strong second-order nonlinear optical (NLO) responses. To get a clear understanding about the origin of such enhancement of NLO properties of CNTs filled with head-to-tail dipolar molecules, the current study considers three typical dipolar molecules (i.e., 1-amino-4-nitro-1,3-butadiene, para-nitroaniline, and 4-amino-4′-nitro-trans-stilbene) as guests filled inside a host tube CNT(7,5) or CNT(9,7) with their electronic structures and second-order NLO properties being investigated. The present work found that the key to the enhancement of NLO properties of complexes partially comes from the geometric deformation of the outer nanotube caused by the interaction between the tube and the inner dipolar molecules, which leads to the conspicuous polarized charge distribution of the outer nanotube. Further analysis of the transition nature shows that the long-range intramolecular charge-transfer-based electron excitations on the distorted nanotube and the intermolecular charge-transfer-based electron excitations between the nanotube and dipolar molecules make the complexes have strong second-order NLO responses. The evolution of second-order NLO properties of the molecular chain with chain length found intermolecular charge-transfer-based electron excitations occurring in the molecular chain with a certain length.
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