Interaction between chloride ions mediated by carbon nanotubes: a chemical attraction
Interaction between chloride ions mediated by carbon nanotubes: a chemical attraction
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DOI：
10.1007/s10008-020-04802-z
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发表时间：
2020-09
影响因子：
2.5
通讯作者：
Fabiola Domínguez-Flores;E. Santos;W. Schmickler;Fernanda Juarez
中科院分区：
文献类型：
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作者：
Fabiola Domínguez-Flores;E. Santos;W. Schmickler;Fernanda Juarez
用密度泛函理论和基于密度泛函理论的紧束缚方法研究了被窄碳纳米管壁隔开的两个Cl-−离子之间的相互作用。离子之间的直接库仑相互作用被纳米管屏蔽，无论后者是导电的还是半导体的。离子的存在引起了纳米管电子态密度的变化，这导致了离子之间0.2-0.3 eV量级的有效吸引。外部离子与试管的相互作用具有共价成分，当两个离子接近时，离子之间甚至存在直接的化学吸引。与之前报道的两个Li+离子之间的有效吸引不同(Juarez等人，Phys Chem Phys 22：10,603,2020)，这种影响不能仅用物理概念来解释。与DFT相比，DFTB+的性能很好，并且适合于大型系统的快速计算。
The interaction between two Cl−ions separated by the wall of a narrow carbon nanotube has been investigated by density functional theory (DFT) and by DFT-based tight binding (DFTB+). The direct Coulomb interaction between the ions is screened by the nanotube, no matter if the latter is conducting or semiconducting. The presence of the ions induces changes in the electronic density of states of the nanotube, which results in an effective attraction between the ions of the order of 0.2–0.3 eV. The interaction of the outside ions with the tube has a covalent component, when the two ions are near there is even a direct chemical attraction between the ions. In contrast to the effective attraction between two Li+ions reported before (Juarez et al., Phys Chem Chem Phys 22:10,603, 2020), the effect cannot be explained in terms of physical concepts alone. DFTB+ performs well when compared with DFT, and lends itself to fast calculations for large systems.