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中文摘要：
采用密度泛函理论方法研究了给／受体基团修饰含5-9缺陷的Zigzag碳纳米条带（zGNR—D5-9）体系的结构和非线性光学性质．研究发现，给／受体基团修饰的zGNR—D5-9体系能表现出大的非线性光学响应，基团的修饰位置对β0值有明显影响．尤其，同时利用给／受体基团双边修饰zGNR—D5-9体系时能产生更大的卢。值，给／受体基团修饰形成的Donor-π-Acceptor结构与缺陷的协同效应是体系表现出大的一阶超极化率的本质原因．
英文摘要：
In view of the inevitability of forming defect in the process of nanomaterial synthesis, we investiga- ted the structures and nonlinear optical（NLO） properties of the donor/acceptor-decorated zigzag graphene na- norlbbons with the 5-9 defect （ zGNR-D5-9） by means of the density functional theory computations. It is re- vealed that these donor/acceptor-decorated zGNR-D5-9 exhibit considerable NLO response, and the modified site of functional group can significantly impact the flo value. Particularly, simultaneously employing donor/ acceptor pair to decorate both sides of zGNR-D5-9 can achieve much larger β0 value, where the synergistic effect of donor-π-acceptor framework and the 5-9 defect should be responsible for the large first hyperpolari- zability of systems. These interesting results can provide the valuable insights and more reliable information for the design of new NLO material based on the graphene nanoribbons.
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