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标题：Stability and Electronic Properties of C60Chain Polymer: DFT Study
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作者：Aqeel M. Ali ; Ali H. Al-Mowali
期刊名称：Journal of Natural Sciences Research
印刷版ISSN：2225-0921
电子版ISSN：2225-0921
出版年度：2014
卷号：4
期号：2
页码：13-17
语种：English
出版社：The International Institute for Science, Technology and Education (IISTE)
摘要：Interfullerene C 60 cages polymers have been investigated by density functional theory in general gradient approximation PBE calculations based on DZP basis set. The electronic spectra of these systems are carried out by using TDDFT (PBE/DZP) method. The heat of formation, electronic levels and electronic density of states are explored. The integrated polymer (polymer-A) has a high heat of formation and a very low band gap (like a semi-metallic), while the inter-bonded cyclo addition polymer (polymer-B) has moderate heat of formation and a semiconductor band gap. C 60 polymers have strong electron correlation, which increases the localization of electrons. The electron excitations have two peaks for polymer-A, one is strong and the other is weak. Polymer-B has a single band of absorption with higher energy than that of polymer-A.
关键词：C 60 chain polymer;fullerene molecules;electronic properties;DFT