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dc.contributor.author陈志彬
dc.contributor.author黄美纯
dc.date.accessioned2011-06-16T00:49:44Z
dc.date.available2011-06-16T00:49:44Z
dc.date.issued2006
dc.identifier.citation物理学报,2006(8):4337-4341zh_CN
dc.identifier.issn1000-3290
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9539
dc.description.abstract【中文摘要】 利用扩展H櫣ckel分子轨道方法,运用BICONCEDiT程序包计算了聚对苯撑及其系列烷氧基取代物的一维能带结构.计算结果表明:聚合物的能带结构在很大程度上受到杂原子、侧链等因素的影响,这与已知的实验结果相符;随着烷氧基侧链中C原子数的改变,聚合物的带隙呈现规律性变化.理论计算得到的带隙值与已有的实验观察值符合得相当好. 【英文摘要】 In this paper, the one-dimensional band structures of poly (para-phenylene) (PPP) and its alkoxyl derivatives are calculated by an extended Hückel method (BICON-CEDiT code). The results of the band gaps E_g of these materials are in agreement with the available experimental data. In addition, we found the band gaps of PPP's alkoxyl derivatives become wider as the carbon atoms increase in alkoxyl side chain. The calculation indicates that the heteroatom and side groups have an obvious effect on the band stru...zh_CN
dc.description.sponsorship国家高技术研究发展计划(批准号:2001AA313070)资助的课题.zh_CN
dc.language.isozhzh_CN
dc.publisher《物理学报》编辑部zh_CN
dc.subject聚对苯撑zh_CN
dc.subject烷氧基zh_CN
dc.subject能带结构zh_CN
dc.subjectpoly (para-phenylene)zh_CN
dc.subjectalkoxyzh_CN
dc.subjectband structurezh_CN
dc.title聚对苯撑及其烷氧基衍生物的能带研究zh_CN
dc.title.alternativeStudy of the band structure of the poly (para-phenylene)and its alkoxyl derivativeszh_CN
dc.typeArticlezh_CN


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