| 碳团簇三氢化合物的理论研究进展 |
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| 引用本文： | 任洁,刘旭峰,郭俊旺.碳团簇三氢化合物的理论研究进展[J].重庆科技学院学报(自然科学版),2012,14(2):115-118,152. |
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| 作者姓名： | 任洁 刘旭峰 郭俊旺 |
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| 作者单位： | 广东纺织职业技术学院,佛山,528041 |
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| 基金项目： | 广东纺织职业技术学院院级研究课题(K2011020) |
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| 摘 要： | 介绍国内外碳团簇三氢化合物CnH3的理论研究进展.分别介绍n为奇数(3,5,7,9,11,13)和偶数(8、10、12、14)化合物的计算方法、结构、稳定性、电离能、电子光谱等性质.目前碳团簇三氢化合物的各种理论尚停留在部分小分子的性质研究上,大分子的研究相对较少.
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| 关 键 词： | 碳团簇 三氢化合物 密度泛函理论 构型 |
Theoretical Research Progress of Trihydrogenated Derivatives of Carbon Clusters |
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| REN Jie
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LIU Xufeng
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GUO Junwang.Theoretical Research Progress of Trihydrogenated Derivatives of Carbon Clusters[J].Journal of Chongqing University of Science and Technology:Natural Science Edition,2012,14(2):115-118,152. |
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| Authors: | REN Jie LIU Xufeng GUO Junwang |
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| Affiliation: | (Guangdong Institute of Textile Technology,Foshan 528041) |
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| Abstract: | Theoretical research progress for trihydrogenated derivatives of carbon clusters are reviewed in the paper,which are divided into two types.One is trihydrogenated derivatives of odd carbon clusters,the other is trihydrogenated derivatives of even carbon clusters.Their calculation method,structure,stability,ionization potentials,and electronic spectra are discussed in details.The paper points out that the theoretical research only stays in the small molecules.The research of macromolecule needs to be further discussed. |
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| Keywords: | carbon clusters trihydrogenated derivatives density functional theory structure |
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