CAJ | 학술논문

采用密度泛函DFT/B3 LYP方法对实验制备的高迁移率有机纳米线-烷基双脲键取代聚苯撑乙烯齐聚物(OUPV)的微观结构进行研究,分别计算单分子结构、二聚体分子间距离及三聚体的整体优化等,并采用ZINDO 和TD-DFT 方法分别计算单分子和聚集体结构的吸收光谱。结果表明,OUPV 分子间可形成被氢键互锁的“面对面”π-π堆积排列结构,构成有利于载流子传输的通道,在形成固体时,由于该方向的分子间作用力较强,因此体系易于生长为一维有机纳米线。计算结果与实验数据相符。
채용밀도범함DFT/B3 LYP방법대실험제비적고천이솔유궤납미선-완기쌍뇨건취대취분탱을희제취물(OUPV)적미관결구진행연구,분별계산단분자결구、이취체분자간거리급삼취체적정체우화등,병채용ZINDO 화TD-DFT 방법분별계산단분자화취집체결구적흡수광보。결과표명,OUPV 분자간가형성피경건호쇄적“면대면”π-π퇴적배렬결구,구성유리우재류자전수적통도,재형성고체시,유우해방향적분자간작용력교강,인차체계역우생장위일유유궤납미선。계산결과여실험수거상부。
The microstructures of organic nanowires with a high mobility,a kind of PPV oligomer substituted by bisurea with alkyl chain (OUPV),were investigated computationally on the basis of monomer,dimer and trimer via DFT/B3LYP method.Then the absorption spectra of the single molecule and the aggregate state were calculated at the level of ZINDO and TD-DFT.The results indicate that the intermolecular array of OUPV was attribuled to hydrogen bond interlocked “face-to-face”π-πstacking,forming the channels for highly-efficient carriers transfer.Owing to the strong hydrogen bonding interaction,the one-dimensional organic nanowires preferentially grew along this direction.The calculated results agree well with the experimental data and phenomena.