INVESTIGATION ON THE STRUCTURE OF ELECTRONIC ENERGY BANDS OF POLYDIACETYLENES
文献类型：期刊论文
| 作者 | Zhang Qiyuan1; Yan Jimin1; Zhang Daren2 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 1993 |
| 卷号 | 9期号:2页码:256-262 |
| 关键词 | Polydiacetylenes Structure Of Electronic Energy Bands Organic Semiconductor Ehco-ased |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB19930222 |
| 英文摘要 | The influences of the side phenyls (PHs) on the electronic energy band-structure of polydiacetylenes have been studied by quantum-chemical EHCO-ASED method. When the backbone are changed from polybutatriene(PBT) to polydiacetylene(PDA) the band widths Delta E-HO and Delta E-LU decrease montonically from those of PBT to PDA, but the energy gap decreases from E-g(PBT) = 0.43 eV to the minimum E-g(MIN) = 0.11 eV firstly, and then increases to E-g(PDA) = 1.43 eV (Table 2). Corresponding to the minimum, there is a symmetry inversion for HOCO and LUCO (Table 3). When PHs are coplanar with the back bone (PBT-PH1 and PDA-PH1), they will take part in the conjugation of the system to a certain extent (Table 5), and cause; (I) energy gaps E-g(PBT-PH1) and E-g(PDA-PH1) to change to 56% of E-g(PBT) and 76% of E-g(PDA) respectively (Table 4), (II) the band widths, both Delta E-HO and Delta E-LU for PBT-PH1 and PDA-PH1, to decrease to 40-50% of those of PBT and PDA respectively (Table 4). When PHs are perpendicular to the plane of the backbone (PBT-PH2 and PDA-PH2), the influences of PHs on the band structure are limitted (Table 4). According to the results and the discussions in this paper, it is shown that the intrinsic semiconductor characteristic of polydiacetylenes is hard to be improved obviously by the side group. |
| 语种 | 英语 |
| WOS记录号 | WOS:000207577400022 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/54969]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang Qiyuan |
| 作者单位 | 1.Acad Sinica, Inst Chem, Beijing 100080, Peoples R China 2.Acad Sinica, Ctr Ecoenvironm, Beijing 100083, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang Qiyuan,Yan Jimin,Zhang Daren. INVESTIGATION ON THE STRUCTURE OF ELECTRONIC ENERGY BANDS OF POLYDIACETYLENES[J]. ACTA PHYSICO-CHIMICA SINICA,1993,9(2):256-262. |
| APA | Zhang Qiyuan,Yan Jimin,&Zhang Daren.(1993).INVESTIGATION ON THE STRUCTURE OF ELECTRONIC ENERGY BANDS OF POLYDIACETYLENES.ACTA PHYSICO-CHIMICA SINICA,9(2),256-262. |
| MLA | Zhang Qiyuan,et al."INVESTIGATION ON THE STRUCTURE OF ELECTRONIC ENERGY BANDS OF POLYDIACETYLENES".ACTA PHYSICO-CHIMICA SINICA 9.2(1993):256-262. |
入库方式： OAI收割
来源：化学研究所
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