THE BAND STRUCTURES AND ELECTRIC PROPERTIES OF THE CHARGETRANSFER COMPLEXED 1-N-METHYL-CINNOLINE TCNQ(2) AND 2-N-METHYL-CINNOLINE TCNQ(2)
文献类型：期刊论文
| 作者 | Qian Minxie1; Shi Yanyang1; Fu Heng1; Tang Youqi1; Xu Xiaojie2 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 1989 |
| 卷号 | 5期号:1页码:50-55 |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB19890111 |
| 英文摘要 | The 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000207572000011 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/74005]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Qian Minxie |
| 作者单位 | 1.Acad Sinica, Inst Chem, Inst Elect, Beijing 100080, Peoples R China 2.Peking Univ, Inst Phys Chem, Beijing 100871, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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