COMPUTATIONS ON N ENCAPSULATIONS INTO SMALLER CAGES

机译：N封装到更小笼子中的计算

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Computations are reported for two hypothetical N-containing endo-hedral system - N@C_(36) (D_(6h) & D_(2d) cages). Geometry optimizations are carried using both the Hartree-Fock method and density functional theory. While in N@C_(36) D_(6h) the nitrogen atom has a central location, in N@C_(36) D_(2d) exhibits a bonding pattern. Thermodynamic, kinetic, and application aspects are discussed.

机译：据报道计算了两个假设的含氮内面系统-N @ C_（36）（D_（6h）和D_（2d）笼子）。使用Hartree-Fock方法和密度泛函理论进行几何优化。在N @ C_（36）D_（6h）中，氮原子处于中心位置，而在N @ C_（36）D_（2d）中则表现出键合模式。讨论了热力学，动力学和应用方面。

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来源
《Fullerenes and Nanotubes: The Building Blocks of Next Generation Nanodevices: Fullorenes》|2003年|P.575-581|共7页
会议地点 Paris(FR);Paris(FR);Paris(FR)
作者
Zdenek Slanina; Tahsin J. Chow;
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作者单位

Department of Theoretical Studies Institute for Molecular Science Myodaiji, Okazaki 444-8585, Japan;

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原文格式 PDF
正文语种 eng
中图分类无机高分子化合物（高聚物）;
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COMPUTATIONS ON N ENCAPSULATIONS INTO SMALLER CAGES

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