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首页> 外文期刊>The Journal of Chemical Physics >Ab initio study of the electronic structures and conduction properties of some donor-acceptor polymers and their copolymers
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Ab initio study of the electronic structures and conduction properties of some donor-acceptor polymers and their copolymers

机译：从头开始研究某些供体-受体聚合物及其共聚物的电子结构和导电性能

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The electronic structures and conductin properties of four donor-acceptor polymers containing alternation electron-donating group SiF_2 and electron-accepting group Y[Y=>C=CH_2 in PSIFCH,>C=O in PSIFCO,>C=CF_2 in PSIFCF,and >C=C(CN)_2 in PSIFCN]along the conjugated trans-cisoid polyacetylene backbone,obtained on the basis of the ab initio hartree-Fock crystal orbital method are compared.All the polymers are predicted to have band gap values ranging between 1 and 2 eV.The calculated gands gap values are found to decrease in the order PSIFCO>PSIFCH>PSIFCF>PSIFCN.PSIFCO is predicted to be the strongest candidate for oxidative 9p)doping while psifcn is found to have the greatest capacity for reductive (n)doping.The pi-bond order data as well as the genometric structures of these polymers shown them to have aromaticlike electronic structures.Using the ab initio band structure results of PSIFCO (A)_x and PSIFCN (B)_x,the electronic density fo states fo various quasi-one-dimensional compositional superlattices (Copolymers)(A_mB_n)_x,belonging to the type-II-staggered class have been determined usign the negative-factor counting method,taking multineighbor interactions (up to six neighbors) into account.The trends in the electronic structures and conduction preperties of these compolymers as a function of (i)block sizes m and n,(ii)composition (m),and (iii)arrangement of blocks (periodic or aperiodic)in the copolymer chain are discussed.The results are important guidelines for molecular designing of compolymers with tailor-made conduction properties.
机译：PSIFCH中包含交替给电子基团SiF_2和电子接受基团Y [Y => C = CH_2，PSIFCO中的C = O，> PS = CF中的C = CF_2和4的四个供体-受体聚合物的电子结构和电导性能比较了从头算hartree-Fock晶体轨道方法获得的共轭反式-顺式-顺式聚乙炔主链上的> C = C（CN）_2。预测所有聚合物的带隙值在1到1之间。和2 eV。发现计算的gand间隙值按PSIFCO> PSIFCH> PSIFCF> PSIFCN的顺序减小。预测PSIFCO是9p）氧化掺杂的最强候选物，而psifcn具有最大的还原性（n掺杂。这些聚合物的pi键序数据和基因组结构表明它们具有类似芳香族的电子结构。使用PSIFCO（A）_x和PSIFCN（B）_x的从头算带结构结果，电子密度fo各种准一维合成的状态考虑到多邻域相互作用（最多六个邻域），使用负因子计数法确定了属于II型交错类的全超晶格（共聚物）（A_mB_n）_x。电子结构和导电性的趋势讨论了这些共聚物的性能与（i）嵌段尺寸m和n，（ii）组成（m / n）和（iii）嵌段在共聚物链中的排列（周期性或非周期性）的关系。结果非常重要具有量身定制的导电性能的共聚物分子设计指南。

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