| MF~5(M=P,As,Sb)掺杂聚乙炔的能带结构和导电性能 |
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| 引用本文： | 黄宗浩,王荣顺,陈兰惠.MF~5(M=P,As,Sb)掺杂聚乙炔的能带结构和导电性能[J].化学学报,1994,52(2):122-126. |
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| 作者姓名： | 黄宗浩 王荣顺 陈兰惠 |
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| 作者单位： | 东北师范大学化学系 |
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| 基金项目： | 国家自然科学基金资助课题 |
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| 摘 要： | 本文采用EHMO晶体轨道方法计算了第五主族氟化物高掺杂聚乙炔的能带结构参数,肯定了六氟化物为聚乙炔的有效导电掺杂剂.在进一步比较PF~6,AsF~6和SbF~6掺杂聚乙炔能带结构的基础上,满意地解释了掺杂物电导率实验测定的次序:AsF~6>SbF~6～PF~6.最后,本文又从P,As,Sb 的电负性和原子半径的角度讨论了这一次序的起因
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| 关 键 词： | 氟化物 掺杂 磷化合物 锑化合物 导电性 聚乙炔 砷化合物 休克尔分子轨道 ⅤA族化合物 |
The energy band structure and the conducting property of the MF~5 (M=P,As,Sb)-doped polyacetylene |
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| HUANG ZONGHAO,WANG RONGSHUN,CHEN LANHUI.The energy band structure and the conducting property of the MF~5 (M=P,As,Sb)-doped polyacetylene[J].Acta Chimica Sinica,1994,52(2):122-126. |
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| Authors: | HUANG ZONGHAO WANG RONGSHUN CHEN LANHUI |
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| Abstract: | The EHMO/CO method is used to calculate the energy band structures of the high-level MF5(M = P, As, Sb)-doped Polyacetylene (PA). After comparing the energy band parameters of MF5-doped PA with MF6-doped PA's, the MF6 is confirmed to be the effective conducting dopant of PA. Further, based on the analyzing the energy band parameters of PF6, AsF6 and SbF6-doped PA, the determine conductivities order of the doped PAs, which is AsF6 > SbF6 ~ PF6, is well explained. At last, the conductivity order is yet explained by using the electronegativities and atomic radius of the elements P, As, Sb. |
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| Keywords: | FLUORIDE DOPE PHOSPHORUS COMPOUNDS ANTIMONY COMPOUNDS ELECTRICAL CONDUCTIVITY POLYACETYLENE ARSENIC COMPOUNDS HUCKEL MOLECULAR ORBITAL |
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