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arXiv 0908.3412cond-mat.mes-hall
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C60笼内氮团簇与新型纳米含能材料

Nitrogen clusters inside C60 cage and new nanoscale energetic materials

Hitesh Sharma, Isha Garg, Keya Dharamvir, V. K. Jindal

摘要:

我们探索了将多氮团簇捕获在C60富勒烯笼中的可能性,为富氮高能材料的发展开辟了一个新的方向。我们发现,最多13个氮原子可以封装在C60笼。氮原子团簇在限制中表现出独特的聚合形式的稳定结构,具有大部分(~ 70-80%)的单键特征。当n<12时,Nn@C60分子在300 K下保持其结构。Mulliken电荷分析显示N@C60中的电荷转移非常小,与N的四重自旋态一致。当2<n<10时,电荷从笼表面转移到Nn化合物上,然后发生反向极化。当允许这些氮簇松弛成三重键的N2分子时,能够释放大量能量。

英文摘要:

We explore the possibility to trap polynitrogen clusters inside C60 fullerene cage, opening a new direction of developing nitrogen-rich high energy materials. We found that a maximum of 13 nitrogen atoms can be encapsulated in a C60 cage. The nitrogen clusters in confinement exhibit unique stable structures in polymeric form which possess a large component of (~ 70-80%) single bond character. The Nn@C60 molecules retain their structure at 300K for n<12. The Mulliken charge analysis shows very small charge transfer in N@C60, consistent with the quartet spin state of N. However, for 2<n<10, charge transfer take place from cage surface to Nn compounds and inverse polarization thereafter. These nitrogen clusters when allowed to relax to N2 molecules which are triply bonded are capable of releasing a large amount of energy.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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