物理化学学报 >> 2015, Vol. 31 >> Issue (8): 1483-1488.doi: 10.3866/PKU.WHXB201505251

理论与计算化学 上一篇    下一篇

第一性原理研究富勒烯衍生物PCBM的近边X射线吸收精细结构谱

马勇1,王广伟1,孙绍涛2,宋秀能1,*()   

  1. 1 山东师范大学物理与电子科学学院,济南250014
    2 山东信息通信技术研究院管理中心,济南250101
  • 收稿日期:2015-01-26 发布日期:2015-08-12
  • 通讯作者: 宋秀能 E-mail:xiuneng@sdnu.edu.cn
  • 基金资助:
    国家自然科学基金(21303096, 11374195);山东省优秀中青年科学家科研奖励基金(BS2013CL016);中国博士后科学基金(2013M541951);教育部留学回国人员科研启动基金

First-Principles Study on the Near-Edge X-ray Absorption Fine Structure Spectroscopy of the Fullerene-Derivative PCBM

Yong. MA1,Guang-Wei. WANG1,Shao-Tao. SUN2,Xiu-Neng. SONG1,*()   

  1. 1 School of Physics and Electronics, Shandong Normal University, Jinan 250014, P. R. China
    2 Administration Center, Shandong Academy of Information and Communication Technology, Jinan 250101, P. R. China
  • Received:2015-01-26 Published:2015-08-12
  • Contact: Xiu-Neng. SONG E-mail:xiuneng@sdnu.edu.cn
  • Supported by:
    the National Natural Science Foundation of China(21303096, 11374195);Promotive Research Fund for Young andMiddle-Aged Scientists of Shandong Province, China(BS2013CL016);China Postdoctoral Science Foundation(2013M541951);ScientificResearch Foundation for the Returned Overseas Chinese Scholars, Ministry of Education, China

摘要:

富勒烯衍生物[6, 6]-苯基-C61-丁酸甲酯(PCBM)在有机聚合物太阳能电池的电子输运方面扮演着非常重要的角色.利用密度泛函理论计算了PCBM的近边X射线吸收精细结构谱及未占据分子轨道.通过对比计算得到的PCBM分子中不等价碳原子的谱线总和,将该分子的主要共振吸收峰进行了标定.我们分析了第一个π*共振吸收峰高能区右肩吸收峰的来源,并确定了该吸收峰主要来自于C60笼子中碳原子能量较高的未占据分子轨道的跃迁.

关键词: 密度泛函理论, X射线, 精细结构, 富勒烯衍生物, 完全芯态空穴

Abstract:

Fullerene-derivative [6, 6]-phenyl-C61-butyric acid methyl ester (PCBM) plays an important role in terms of electron transport in polymer solar cells. The electronic structure of PCBM is of much importance to investigate. In this study, the near-edge X-ray absorption fine structure spectroscopy and unoccupied orbitals of PCBM were researched with density functional theory. By comparing the calculated sum spectra of nonequivalent carbon atoms, we assigned the main resonances of PCBM. The origin of the shoulder in the right side of the first π* resonance was analyzed, and the results showed that this absorption peak was mainly contributed by the transitions to higher unoccupied orbitals of the unmodified carbons in the C60 cage.

Key words: Density functional theory, X-ray, Fine structure, Fullerene-derivative, Full core hole

MSC2000: 

  • O641