| THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND CONDUCTING PROPERTIES OF POLYTHIIRENE AND POLYDITHIETE |
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| 引用本文： | 曹阳,陈波,陈良进. THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND CONDUCTING PROPERTIES OF POLYTHIIRENE AND POLYDITHIETE[J]. 苏州大学学报(医学版), 1993, 9(2): 164-168 |
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| 作者姓名： | 曹阳 陈波 陈良进 |
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| 作者单位： | Chemistry Department，Chemistry Department，Chemistry Department |
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| 摘 要： | The electronic structure and conduction properties of two kinds of polyyne derivatives with sulfur addition, palythiirene (PTI) and polydithiete (PDT) have been examined using ab initio Hartree-Fock crystal orbital method. Comparison of the results such as energy gap ? ionization-potential and electron affinity of PTI and PDT with those of polyacetylene (PA) indicates that both PTI and PDT have smaller band gaps than PA and they are better intrinsic semiconductors than PA. The π electron of sulfur atoms partly transport to conjugated polyyne chain.
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| 关 键 词： | 电子结构 传导性质 聚炔烃 聚硫杂丙烯环 聚乙炔 PDT |
THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND CONDUCTING PROPERTIES OF POLYTHIIRENE AND POLYDITHIETE |
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| Cao Yang Chen Bo Chen Liangjing Chemistry Department. THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND CONDUCTING PROPERTIES OF POLYTHIIRENE AND POLYDITHIETE[J]. Journal of Suzhou University(Natural Science), 1993, 9(2): 164-168 |
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| Authors: | Cao Yang Chen Bo Chen Liangjing Chemistry Department |
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| Affiliation: | Cao Yang Chen Bo Chen Liangjing Chemistry Department |
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| Abstract: | |
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| Keywords: | band structure polydithiete polythiirene ab initio calculation |
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