Open AccessFirst principles calculations of structure and the electronic properties of fullerene derivative phenyl-C71-butyric acid methyl ester
Author(s) -
Zhuxia Zhang,
Yanliang Zhao,
Yan Chao Xin,
Han Pei-De,
Xuguang Liu,
Yuying Hao,
Bingshe Xu
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.204
Subject(s) - fullerene , homo/lumo , materials science , photoelectric effect , derivative (finance) , butyric acid , basis set , molecule , chemistry , organic chemistry , optoelectronics , financial economics , economics
Phenyl-C71-butyric acid methyl ester 70PCBM clusters are investigated by using the B3LYP method with 6-31Gd basis set. The optimized results indicate that the addition of PCBM into the 66-junction produces a closed methanofullerene which is thermodynamically stable product; and the addition into the 56-junction results in an enlarged fullerene an open fulleroid which is a kinetically controlled product. The first adiabatic electron affinity for 70PCBM is similar to that for C70. The energy gaps of 70PCBM are reduced compared with those of C70. PCBM derivatives and show increased level of the lowest unoccupied molecular orbital of fullerenes. From the natural charge populations it is found that adding PCBM unit onto the C70 cages does not change the charge populations remarkably; attaching a PCBM has no effect on the electronic structures of C70. The results of theoretical calculation suggest that PCBM is not involved in the process of photoelectric conversion but it plays a key role in adjusting the level of HOMO-LUMO for increasing photoelectric conversion efficiencies.