Interaction between glycine/glycine radicals and intrinsic/boron-doped (8,0) single-walled carbon nanotubes: a density functional theory study.
Interaction between glycine/glycine radicals and intrinsic/boron-doped (8,0) single-walled carbon nanotubes: a density functional theory study.
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DOI：
10.1021/jp804965x
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发表时间：
2008-12-04
期刊：
影响因子：
--
通讯作者：
Wang Y
中科院分区：
文献类型：
--
作者：
Sun W;Bu Y;Wang Y
采用密度泛函理论研究了甘氨酸分子和脱氢自由基在本征单壁碳纳米管（SWCNTs）和掺硼单壁碳纳米管（B-doped SWCNTs）侧壁上的吸附.甘氨酸分子倾向于物理吸附在固有SWCNT上，但由于甘氨酸分子的富电子氮原子和掺杂SWCNT的缺电子硼原子之间的某种化学键而化学吸附在B掺杂的SWCNT上。与先前的报道（J. Phys. Chem. B 2006，110，6048-6050）相反，在本研究中发现，N-中心和C-中心的甘氨酸自由基都可以与本征以及B-掺杂的（8，0）SWCNT形成非常稳定的复合物。当B掺杂的SWCNT与甘氨酸自由基相互作用时，尽管在纳米管轴向方向上B与相邻的C之间存在竞争，但甘氨酸自由基优先结合到C位点。本文还讨论了甘氨酸分子在不同直径单壁碳纳米管中的修饰作用。我们发现（8，0）和（9，0）单壁碳纳米管的包封过程是吸热的，而（10，0）单壁碳纳米管的包封过程是放热的，这表明锯齿形单壁碳纳米管的临界直径为（10，0）直径的7.83 μ m。
The adsorptions of a glycine molecule as well as dehydrogenated radicals on the side walls of both intrinsic and boron-doped (B-doped) single-walled (8,0) carbon nanotubes (SWCNTs) were investigated by a density functional theory. A glycine molecule tends to physically adsorb on intrinsic SWCNT, yet chemically adsorb on B-doped SWCNT as a result of a somewhat chemical bond between the electron-rich nitrogen atom of the glycine molecule and the electron-scarce boron atom of the doped SWCNT. Opposite to the previous report (J. Phys. Chem. B 2006, 110, 6048-6050), it is found in the present study that both the N-centered and C-centered glycine radicals can form quite stable complexes with intrinsic as well as B-doped (8, 0) SWCNTs. When the B-doped SWCNT interacts with glycine radicals, although there is a competition between B and the neighbor C in the nanotube axis direction, glycine radicals preferentially bind to the C site. The encapsulations of a glycine molecule into SWCNTs with various diameters are also discussed. We find that the encapsulation process is endothermic for (8, 0) and (9, 0) SWCNTs, while it is exothermic for (10,0) SWCNT, indicating that the critical diameter of the zigzag SWCNT for the encapsulation is 7.83 Å, the diameter of (10,0).
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