用PM7研究OPE-RE3N @ C80二元体系的电子结构和稳定性
Study on the Electronic Structure and Stability of Some OPE(oligo-phenylene-ethynylene derivative)-RE3N@C80 Dyads by PM7
摘要：
本文采用改进的半经验Hartree-Fock方法PM 7研究了低聚亚苯基乙炔衍生物（OPE）与三金属氮化物模板内嵌富勒烯（TNT-EMF）-RE_3N@C_（80）（RE=Sc，Y，La）形成的介晶OPE-RE_3N@C_（80）二元体的电子结构和稳定性.在OPE-RE 3 N @C80中，通过在富勒烯笼的[6，6]位上添加OPE，将富勒烯笼改性为具有开笼（类富勒烯）结构。OPE和富勒烯笼之间没有明显的电荷转移，但富勒烯笼具有明显的负电荷，这主要是由于电子从RE 3 N转移到笼中。计算的电子光谱表明，OPE-C 80的光吸收带比OPE-RE 3N@C 80的光吸收带红移，且所有OPE-RE 3N@C 80都有一对可见-近红外吸收峰。
英文摘要：
In this paper, we investigated the electronic structure and stability of some mesomorphic OPE-RE3N@C80 dyads from the oligo-phenylene-ethynylene derivatives (OPE) and the trimetallic nitride template endohedral fullerenes (TNT-EMFs) - RE3N@C80 (RE=Sc,Y,La) by using PM7, the updated version of the semi-empirical Hartree-Fock method. In OPE-RE3N@C80, the fullerene cages were modified to have the opened cage (fulleroid) structure by addition of OPE on the [6,6] position of the fullerene cages. There was no considerable charge transfer between OPE and fullerene cage, but the fullerene cages had the remarkable minus charges mainly due to the electron transfer from RE3N to the cage. The calculated electronic spectra showed that light absorption bands of OPE-C80 were more red-shifted than that of OPE-RE3N@C80 and all of OPE-RE3N@C80 seem to have a couple of Vis-NIR absorption peaks.
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