Semiconducting form of the first-row elements:: C60 chain encapsulated in BN nanotubes -: art. no. 201303
Semiconducting form of the first-row elements:: C60 chain encapsulated in BN nanotubes -: art. no. 201303
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DOI：
10.1103/physrevb.64.201303
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发表时间：
2001-11-15
影响因子：
3.7
通讯作者：
Oshiyama, A
中科院分区：
文献类型：
--
作者：
Okada, S;Saito, S;Oshiyama, A
我们报告了第一原理总能电子结构计算，提供了由硼和氮原子组成的纳米管中 C-60 的封装能量学以及所得“BNC 豆荚”的电子结构，我们发现 (10,10) 和 (9,9) 纳米管的封装过程是放热的。封装后的能量增益大于碳豆荚，因此 BN 纳米管是在内部容纳富勒烯的有希望的候选者。该材料预计将是一种具有有趣结构层次的新型三元半导体。
We report first-principles total-energy electronic-structure calculations that provide energetics of encapsulation Of C-60 in nanotubes consisting of boron and nitrogen atoms and electronic structures of resulting "BNC peapods," We find that the encapsulating process is exothermic for (10,10) and (9,9) nanotubes. The energy gain upon the encapsulation is larger than that for carbon peapods, so that the BN nanotube is a promising candidate to accommodate the fullerenes inside. The material is predicted to be a new form of ternary semiconductor with interesting structural hierarchy.