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首页> 外文期刊>Journal of computational and theoretical nanoscience >The Interaction Between C36(D6h) and X Atom (X H and F)
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The Interaction Between C36(D6h) and X Atom (X H and F)

机译：C36（D6h）与X原子（X H和F）之间的相互作用

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摘要

Hydrogen, fluorine and chlorine addition reactions with C_(36)(D_(6h)) have been investigated by the density function theory method at B3LYP/6-31G(d) level. The interaction potential between C_(36)(D_(6h)) and atom X (X = H and F) shows that there are three possible isomers of C_(36)X (X = H and F). The structures and energies order of the possible stable isomers of C_(36)X are discussed. In addition, the transition states, as well as reaction pathway of X transfer reactions between different key points are given to explore the possible reaction mechanism. Finally, the stability of C_(36)X_2 is discussed through the density functional theory.
机译：用密度泛函理论方法研究了在B3LYP / 6-31G（d）水平下氢，氟和氯与C_（36）（D_（6h））的加成反应。 C_（36）（D_（6h））与原子X（X = H和F）之间的相互作用势表明C_（36）X（X = H和F）存在三种可能的异构体。讨论了C_（36）X可能的稳定异构体的结构和能级。此外，还给出了不同关键点之间的转移状态以及X转移反应的反应路径，以探讨可能的反应机理。最后，通过密度泛函理论讨论了C_（36）X_2的稳定性。

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