| 聚磷链和聚氮链的自洽场晶体轨道研究 |
| |
| 引用本文： | 李成,黄元河,刘若庄,刘华,张金安. 聚磷链和聚氮链的自洽场晶体轨道研究[J]. 高等学校化学学报, 2000, 21(3): 431-434 |
| |
| 作者姓名： | 李成 黄元河 刘若庄 刘华 张金安 |
| |
| 作者单位： | 北京师范大学化学系,北京,100875;河北建筑科技学院,邯郸,056038;大庆职工大学化工系,大庆,163255 |
| |
| 基金项目： | 国家自然科学基金!(批准号 :2 98730 0 7) |
| |
| 摘 要： | 利用自治场全略微分重叠晶体轨道方法(SCFCNDO/2-CO)对聚磷链和聚氮链的各种可能构型的稳定性、能带结构和电子特性进行了研究.结果表明,本征聚磷链为半导体,而本征聚氮链为绝缘体.
|
| 关 键 词： | 聚磷链 聚氮链 自治场晶体轨道 电子结构 |
| 收稿时间： | 1999-01-15 |
Self-consistent Crystal Orbital Study on Polyphosphorus and Polynitrogen Chains |
| |
| LI Cheng,HUANG Yuan-He,LIU Ruo-Zhuang,LIU Hua,ZHANG Jin-An. Self-consistent Crystal Orbital Study on Polyphosphorus and Polynitrogen Chains[J]. Chemical Research In Chinese Universities, 2000, 21(3): 431-434 |
| |
| Authors: | LI Cheng HUANG Yuan-He LIU Ruo-Zhuang LIU Hua ZHANG Jin-An |
| |
| Affiliation: | 1. Department of Chemistry, Beijing Normal University, Beijing 100875, China;2. Hebei Building Science and Technology Institute, Handan 056038, China;3. Departmentof Chemical Engineering Daqing Workers University, Daqing 163225, China |
| |
| Abstract: | SCF CNDO/2 CO method is used to study the band structures and electronic properties of one dimensional polyphosphorus and polynitrogen chains(including the corresponding protonated chains). The polyphosphorus chains are expected to be semiconductors, but insulators for the polynitrogen chains. This prospect can not be changed by means of protonation for the corresponding chains. Since the lowest unoccupied bandwidth(LUBW) is much wider than the highest occupied bandwidth(HOBW) for the polyphosphorus chain, the mobility of electrons in LU band is much higher than that of holes in HO band. The conduction of the polyphosphorus chain should mainly depend on the conducting electrons in LU band. From a view of semiconductor materials, the polyphosphorus chain is favorable to form n type semiconductor with doping of donators. |
| |
| Keywords: | Polyphosphorus chain Polynitrogen chain Self-consistent crystal orbital Electronic structure |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《高等学校化学学报》浏览原始摘要信息 |
|
点击此处可从《高等学校化学学报》下载全文 |
|
