The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study
The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study
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通过氨等离子体的胺功能化氮化硼纳米管的结构和电子特性：密度泛函理论研究
DOI：
10.1088/0957-4484/20/14/145703
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发表时间：
2009-04-08
期刊：
影响因子：
3.5
通讯作者：
Zhao, Cunyuan
中科院分区：
文献类型：
--
作者：
Cao, Fenglei;Ren, Wei;Zhao, Cunyuan
采用密度泛函理论（DFT）研究了氨等离子体对氮化硼纳米管（BNNT）化学修饰的反应行为。与先前研究的NH3和氨基官能团的官能化不同，我们发现氨等离子体中涉及的NH 2 * 自由基可以通过强的单个B-N键共价结合到BNNT上。随后，也参与氨等离子体的H* 自由基将优选与邻近NH 2官能化的B原子的N原子联合收割机结合。我们的研究表明，这种反应行为可以用前线轨道理论来解释。计算的能带结构和态密度表明，这种修饰是一种有效的方法来调制的电子性质的BNNT。我们讨论了N-2（+）离子碰撞在BNNT表面产生的各种缺陷。对于所考虑的大多数缺陷，增强了BNNT与NH 2 * 的官能化的反应性。我们的结论是独立的手性，和反应能量的直径依赖性。
The reaction behavior of the chemical modification of boron nitride nanotubes (BNNTs) with ammonia plasmas has been investigated by density functional theory (DFT) calculations. Unlike previously studied functionalization with NH3 and amino functional groups, we found that NH2* radicals involved in the ammonia plasmas can be covalently incorporated to BNNTs through a strong single B-N bond. Subsequently, the H* radicals also involved in the ammonia plasmas would prefer to combine with the N atoms neighboring the NH2-functionalized B atoms. Our study revealed that this reaction behavior can be elucidated using the frontier orbital theory. The calculated band structures and density of states (DOS) indicate that this modification is an effective method to modulate the electronic properties of BNNTs. We have discussed various defects on the surface of BNNTs generated by collisions of N-2(+) ions. For most defects considered, the reactivity of the functionalization of BNNTs with NH2* are enhanced. Our conclusions are independent of the chirality, and the diameter dependence of the reaction energies is presented.