| 一种C_(50)Cl_(10)富勒烯氯化物新的生成机理的密度泛函理论计算; Alternative Formation Mechanism of C_(50)Cl_(10) Fullerene Chloride Based on Density Functional Theory Calculations | |
| 甘佐华 ; 陈姝璇 ; 谭凯 | |
| 2015-01-15 | |
| 关键词 | 密度泛函理论 Stone-Wales转变 氯化 Density functional theory Stone-Wales transformation Chlorination |
| 英文摘要 | 过去广泛接受#271C50Cl10是由#271C50空笼直接氯化得到.我们通过研究拓扑结构弄清了C50富勒烯之间的相互关系.利用密度泛函理论(dfT)计算从最稳定C50富勒烯#270C50出发,通过氯化和STOnE-WAlES(SW)转变获得#271C50Cl10.结果表明:氯化后最终产物是热力学最有利的,并且在有氯存在下,SW转变的活化能垒会降低.这些结果可以解释目前的相关实验事实,暗示了#270C50空笼先氯化得到不同#270C50氯化物,再进行两次SW旋转的路径,由于活化能垒更低因而是一条更为可行的路线.; #271C50Cl10is widely postulated to be a direct chlorination product of cage#271C50.We suggest an alternative formation mechanism of#271C50Cl10, based on the topological relationship of these C50 fullerenes.Density functional theory(DFT) calculations of the proposed cage transformation pathway in the chlorination of C50 were performed.The proposed pathway is stimulated by chlorination-promoted fullerene cage transformation, with a low activation barrier.DFT calculations of the Stone-Wales(SW) transformation pathways revealed that the thermodynamically favored rearrangement of other C50 chlorofullerene into#271C50Cl10requires a lower activation energy than that of the pristine carbon cage.This suggested that it is a more effective pathway of chlorinating C50to#271C50Cl10.; 国家自然科学基金(21273177); 国家重点基础研究发展规划项目(973)(2011CB808504)资助~~ |
| 语种 | zh_CN |
| 内容类型 | 期刊论文 |
| 源URL | [http://dspace.xmu.edu.cn/handle/2288/107237]  |
| 专题 | 化学化工－已发表论文 |
| 推荐引用方式 GB/T 7714 | 甘佐华,陈姝璇,谭凯. 一种C_(50)Cl_(10)富勒烯氯化物新的生成机理的密度泛函理论计算, Alternative Formation Mechanism of C_(50)Cl_(10) Fullerene Chloride Based on Density Functional Theory Calculations[J],2015. |
| APA | 甘佐华,陈姝璇,&谭凯.(2015).一种C_(50)Cl_(10)富勒烯氯化物新的生成机理的密度泛函理论计算.. |
| MLA | 甘佐华,et al."一种C_(50)Cl_(10)富勒烯氯化物新的生成机理的密度泛函理论计算".(2015). |
| 个性服务 |
| 查看访问统计 |
| 相关权益政策 |
| 暂无数据 |
| 收藏/分享 |
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。
修改评论