IR  > 理学院
DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester
ZHANG CaiRong1; CHEN HongShan2; CHEN YuHong1; WEI ZhiQiang1; PU ZhongSheng1
2008
Source Publication物理化学学报
ISSN1000-6818
Volume24Issue:8Pages:1353-1358
AbstractDensity functional theory (DFT) and time-dependent density functional theory (TDDFT) with hybrid functional B3LYP were used to investigate several physical and chemical properties of [6,6]-phenyl-C_(61) butyric acid methyl ester (PCBM), including the geometry, electron structure, charge population, bond properties, as well as IR, Raman and electronic absorption spectra. The analysis of the natural bond orbital (NBO) suggested that there were about 0.11 electrons transferred from the moiety phenyl and butyric acid methyl ester group of PCBM to fullerene cage. The strongest IR and Raman peaks came from different modes with the frequencies of 1773 and 1492 cm~(-1), respectively. The calculated isotropic polarizability, polarizability anisotropy invariant, and hyperpolarizability were 577.7, 96.9, and -22.8 a.u., respectively. Based on TDDFT, the electronic absorption spectra of PCBM were calculated and analyzed. The calculated absorption band near 349 nm agreed well with the experimental measurement.
KeywordMethanofullerene derivative Structure and property Density functional theory Absorption spectrum
Indexed ByCSCD
Language英语
WOS Research AreaChemistry
WOS SubjectCHEMISTRY PHYSICAL
CSCD IDCSCD:3339519
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/76112
Collection理学院
Affiliation1.Department of Applied Physics;School of Science;Lanzhou University of Technology, Lanzhou, Gansu 730050, China
2.College of Physics and Electronic Engineering;Northwest Normal University, Lanzhou, Gansu 730070, China
First Author AffilicationLanzhou University of Technology
First Signature AffilicationLanzhou University of Technology
Recommended Citation
GB/T 7714
ZHANG CaiRong,CHEN HongShan,CHEN YuHong,et al. DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester[J]. 物理化学学报,2008,24(8):1353-1358.
APA ZHANG CaiRong,CHEN HongShan,CHEN YuHong,WEI ZhiQiang,&PU ZhongSheng.(2008).DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester.物理化学学报,24(8),1353-1358.
MLA ZHANG CaiRong,et al."DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester".物理化学学报 24.8(2008):1353-1358.
Files in This Item:
There are no files associated with this item.
Related Services
Usage statistics
Google Scholar
Similar articles in Google Scholar
[ZHANG CaiRong]'s Articles
[CHEN HongShan]'s Articles
[CHEN YuHong]'s Articles
Baidu academic
Similar articles in Baidu academic
[ZHANG CaiRong]'s Articles
[CHEN HongShan]'s Articles
[CHEN YuHong]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[ZHANG CaiRong]'s Articles
[CHEN HongShan]'s Articles
[CHEN YuHong]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.