Quantum chemical investigations on electron transport characteristics of porphyrin and metal-porphyrin
文献类型：期刊论文
| 作者 | Ouyang Sheng-de; Yi Yuan-ping; Geng Hua; Shuai Zhi-gang; Luo Yi |
| 刊名 | CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
 |
| 出版日期 | 2007 |
| 卷号 | 23期号:1页码:87-91 |
| 关键词 | Electron Transport Elastic-scattering Transmission |
| ISSN号 | 1005-9040 |
| 英文摘要 | Recently, molecular electronics has become increasingly important. By applying the hybrid density functional theory coupled with the Green's function method, the current-voltage characteristics of the molecular junctions composed of gold-porphyrin-gold and gold-copper porphyrin-gold were investigated. The role of the metal coordination effect in organic molecular electron transport was highlighted. Although the thresholds of the bias voltage for both molecules were almost the same, approximately 0.9 V, the metal compound showed a larger increase in current because of the metal-coordination-enhanced molecule-electrode coupling in the frontier molecular orbitals. |
| 语种 | 英语 |
| WOS记录号 | WOS:000244006800017 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/60911]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai Zhi-gang |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing 100080, Peoples R China 2.Royal Inst Technol, AlbaNova, Theoret Chem, S-10691 Stockholm, Sweden |
| 推荐引用方式 GB/T 7714 | Ouyang Sheng-de,Yi Yuan-ping,Geng Hua,et al. Quantum chemical investigations on electron transport characteristics of porphyrin and metal-porphyrin[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2007,23(1):87-91. |
| APA | Ouyang Sheng-de,Yi Yuan-ping,Geng Hua,Shuai Zhi-gang,&Luo Yi.(2007).Quantum chemical investigations on electron transport characteristics of porphyrin and metal-porphyrin.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,23(1),87-91. |
| MLA | Ouyang Sheng-de,et al."Quantum chemical investigations on electron transport characteristics of porphyrin and metal-porphyrin".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 23.1(2007):87-91. |
入库方式： OAI收割
来源：化学研究所
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