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THE BAND STRUCTURES AND ELECTRIC PROPERTIES OF THE CHARGETRANSFER COMPLEXED 1-N-METHYL-CINNOLINE TCNQ(2) AND 2-N-METHYL-CINNOLINE TCNQ(2)
Qian Minxie1; Shi Yanyang1; Fu Heng1; Tang Youqi1; Xu Xiaojie2
1989
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume5Issue:1Pages:50-55
AbstractThe band structures of tow isomeric complexes 1-N-Mci TCNQ(2) and 2-N-Mci TCNQ(2) are ccalculated with the tight-binding approximation base on the extended Huckle method. The negative charges of TCNQ species in both ocmplexes are estimated by calculating harmonic oscillator stabilization energy with using their geometry directly. The results show that the donor N-Mci has no effect on the from orbitals of band structure in one-dimensional systems. The geometry of 1-N-Mci is different from 2-N-Mci, which conerns with the crystal packing energy and effects on the arrangement of TCNQ species. Consequently, there are the different packing modes of TCNQ species and the different band structures. In 1-N-Mci TCNQ(2) complexe the pi-pi orbitals overlap is large, so the band gap between the valance band and the lowest empty band is small, and the band spread of the LU band is large. The LU band is partially fulled (delta=1.0). Therefore, 2-N-Mci TCNQ(2), which is agreement with the experimental result.
DOI10.3866/PKU.WHXB19890111
Indexed BySCI
Language英语
WOS IDWOS:000207572000011
PublisherPEKING UNIV PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74006
Collection中国科学院化学研究所
Corresponding AuthorQian Minxie
Affiliation1.Acad Sinica, Inst Chem, Inst Elect, Beijing 100080, Peoples R China
2.Peking Univ, Inst Phys Chem, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Qian Minxie,Shi Yanyang,Fu Heng,et al. THE BAND STRUCTURES AND ELECTRIC PROPERTIES OF THE CHARGETRANSFER COMPLEXED 1-N-METHYL-CINNOLINE TCNQ(2) AND 2-N-METHYL-CINNOLINE TCNQ(2)[J]. ACTA PHYSICO-CHIMICA SINICA,1989,5(1):50-55.
APA Qian Minxie,Shi Yanyang,Fu Heng,Tang Youqi,&Xu Xiaojie.(1989).THE BAND STRUCTURES AND ELECTRIC PROPERTIES OF THE CHARGETRANSFER COMPLEXED 1-N-METHYL-CINNOLINE TCNQ(2) AND 2-N-METHYL-CINNOLINE TCNQ(2).ACTA PHYSICO-CHIMICA SINICA,5(1),50-55.
MLA Qian Minxie,et al."THE BAND STRUCTURES AND ELECTRIC PROPERTIES OF THE CHARGETRANSFER COMPLEXED 1-N-METHYL-CINNOLINE TCNQ(2) AND 2-N-METHYL-CINNOLINE TCNQ(2)".ACTA PHYSICO-CHIMICA SINICA 5.1(1989):50-55.
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