Screening of ions in carbon and gold nanotubes - A theoretical study
Screening of ions in carbon and gold nanotubes - A theoretical study
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DOI：
10.1016/j.elecom.2014.05.014
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发表时间：
2014-08-01
影响因子：
5.4
通讯作者：
Schmickler, Wolfgang
中科院分区：
文献类型：
--
作者：
Goduljan, Aleksej;Juarez, Fernanda;Schmickler, Wolfgang
我们用密度泛函理论研究了碱性离子在石墨和金纳米管中的插入。周围的管子非常有效地屏蔽离子电荷；由此产生的镜像能量很好地补偿了溶剂化的损失。此外，离子-离子之间的相互作用也大大减少。对于金来说，这些影响比对石墨管更强。我们的结果在原子水平上解释了为什么窄管如此有效地存储电荷。(C)2014爱思唯尔B.V.保留所有权利。
We examine the insertion of alkali ions into narrow nanotubes of graphite and gold by density functional theory. The surrounding tubes screen the ionic charge very effectively; the resulting image energy compensates well for the loss of solvation. In addition, ion-ion interactions are strongly reduced. These effects are stronger for gold than for graphite tubes. Our results explain at an atomic level, why narrow tubes store charge so effectively. (C) 2014 Elsevier B.V. All rights reserved.