Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (8): 1483-1488.doi: 10.3866/PKU.WHXB201505251

• THEORETICALAND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

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